NPASS Compound

Natural Product: NPC102167

Natural Product ID	NPC102167
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ZDZOTLJHXYCWBA-VCVYQWHSSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	148124
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids [CHEMONTID:0000676] Taxanes and derivatives

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 111116 0 0 0 0 0 0 0 0999 V2000 1.0571 -1.9107 -2.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 -1.9264 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -2.3450 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -1.9815 -2.7355 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4637 -0.8485 -2.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 0.2581 -2.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 -0.8134 -2.3235 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4735 -1.8137 -3.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 0.4809 -2.9781 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7260 0.9194 -2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5185 0.0594 -1.4539 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8039 -1.0492 -0.6409 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6840 -1.8820 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3879 -0.8674 -2.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 -0.7976 -0.9063 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3691 -0.8230 0.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2754 -1.6970 0.5711 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9662 -0.9622 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 -1.4628 0.3377 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2256 -0.3750 0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 -0.3152 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -1.3314 1.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3153 0.8804 0.9332 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6453 0.4964 0.2961 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3455 -0.5253 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0178 -0.2006 2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6603 -1.1907 2.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6391 -2.5023 2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -2.8352 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 -1.8379 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5081 1.6253 0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3936 2.4118 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 2.2703 -1.8797 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2686 3.4822 -0.9339 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5286 3.5213 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 4.8109 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4620 3.1522 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3707 2.4297 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 1.8192 0.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 -2.9519 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0834 -3.7822 -0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 -3.8888 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -2.3025 1.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 0.5173 0.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 1.4374 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 1.0651 2.1368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 2.7510 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 3.6141 2.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 4.8777 2.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 5.2788 1.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 4.4141 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 3.1522 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1257 -0.9252 0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 -1.8832 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4004 -2.9971 1.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2472 -1.5985 3.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6042 0.3643 -4.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -3.0542 -3.3811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -2.0971 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -0.9315 -2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 -2.7318 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 -1.5557 -3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4457 -1.5746 -3.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 -2.8592 -3.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8473 -1.6415 -4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 1.2095 -2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4788 1.8769 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 1.3150 -3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1353 0.6404 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3851 -2.7586 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4934 -2.3339 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4876 0.3717 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 -0.7412 1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 -0.8108 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 0.1064 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 -2.1790 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 1.3211 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 0.0360 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0644 0.8179 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1998 -0.9328 3.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1484 -3.2918 3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 -3.8762 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8151 -2.1651 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 1.3573 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0922 5.1078 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9622 5.6140 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3381 4.6314 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 3.5254 1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3044 3.6693 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6367 2.0670 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0047 1.4615 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2055 2.4419 -2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4338 2.5220 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 2.7369 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9881 -3.1952 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 -4.4689 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 -4.5446 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 -4.1154 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 -3.6058 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 -4.9367 0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 -1.5637 2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 3.3414 3.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 5.5643 3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 6.2702 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 4.7250 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1305 2.5287 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 -1.5811 3.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7203 -0.5930 3.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8655 -2.3878 3.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 1.1470 -4.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -3.3450 -4.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 24 31 1 0 31 32 2 3 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 23 39 1 0 17 40 1 0 40 41 1 0 40 42 1 0 17 43 1 1 16 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 12 53 1 1 53 54 1 0 54 55 2 0 54 56 1 0 9 57 1 0 4 58 1 0 19 2 1 0 30 25 1 0 52 47 1 0 40 3 1 0 15 7 1 0 14 11 1 0 1 59 1 0 1 60 1 0 1 61 1 0 4 62 1 6 8 63 1 0 8 64 1 0 8 65 1 0 9 66 1 6 10 67 1 0 10 68 1 0 11 69 1 1 13 70 1 0 13 71 1 0 15 72 1 6 16 73 1 1 18 74 1 0 18 75 1 0 19 76 1 1 23 77 1 1 24 78 1 6 26 79 1 0 27 80 1 0 28 81 1 0 29 82 1 0 30 83 1 0 33 84 1 0 36 85 1 0 36 86 1 0 36 87 1 0 37 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 38 93 1 0 39 94 1 0 41 95 1 0 41 96 1 0 41 97 1 0 42 98 1 0 42 99 1 0 42100 1 0 43101 1 0 48102 1 0 49103 1 0 50104 1 0 51105 1 0 52106 1 0 56107 1 0 56108 1 0 56109 1 0 57110 1 0 58111 1 0 M END

Standard InCHIKey	ZDZOTLJHXYCWBA-VCVYQWHSSA-N
Standard InCHI	InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
SMILES	CC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1OC(=O)[C@@H]([C@H](c1ccccc1)N=C(O)OC(C)(C)C)O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	807.35	Volume:	803.368 ? Van der Waals volume.
Dense:	1.005	LogP:	2.545 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.576 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.665 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	13.0	Rigid Bonds:	37.0
TPSA:	227.94 ? Topological Polar Surface Area.	H-Bond Acceptor:	15.0
H-Bond Donor:	5.0	Rings:	6.0
Heavy Atoms:	15.0

MedChem Properties

QED Drug-Likeness Score:	0.085	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.146	Fsp³:	0.558
MCE-18:	169.403 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.788	Fluc inhibitor:	0.002 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.06 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.248 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.014	Promiscuous compounds:	0.04

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.194	MDCK Permeability:	-4.701
Pgp-inhibitor:	0.998	Pgp-substrate:	1.0
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.0
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.996
Plasma Protein Binding (PPB):	95.783%	Volume Distribution (VD):	0.327
Fu:	3.245% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.969	BCRP inhibitor:	0.007
BSEP inhibitor:	0.996

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.002
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.998
HLM stability:	0.284 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

2.604

Half-life (T1/2):

2.404

ADMET: Toxicity

hERG Blockers:	0.005	hERG Blockers (10um):	0.032
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	0.995
AMES Toxicity:	0.754	Rat Oral Acute Toxicity:	0.615
Maximum Recommended Daily Dose:	0.9	Skin Sensitization:	1.0
Carcinogencity:	0.082	Eye Corrosion:	0.0
Eye Irritation:	0.054	Respiratory Toxicity:	0.549
Drug-induced Neurotoxicity:	0.912	Ototoxicity:	0.855
Hematotoxicity:	0.683	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.041
A549 Cytotoxicity:	0.157	Hek293 Cytotoxicity:	0.241
BCF:	0.521 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.352 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.246 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.397 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO33139	Pergularia tomentosa	Species	Apocynaceae	Eukaryota	roots	Wadi Um Hebal, Egypt	2001-JAN	PMID[16989527]
NPO33139	Pergularia tomentosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19555122]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27617953]
NPO40564	Maytenus oblongata	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28186749]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	Roots	n.a.	n.a.	PMID[28257196]
NPO40044	Berchemia berchemiifolia	Species	Rhamnaceae	Eukaryota	Unripe Fruits	n.a.	n.a.	PMID[28972762]
NPO40286	Phoradendron vernicosum	Species	Viscaceae	Eukaryota	Aerial Parts	n.a.	n.a.	PMID[29120172]
NPO40275	Penicillium ubiquetum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30407813]
NPO33139	Pergularia tomentosa	Species	Apocynaceae	Eukaryota	Aerial Parts	n.a.	n.a.	PMID[30629433]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40286	Phoradendron vernicosum	Species	Viscaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO33139	Pergularia tomentosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	144
FC	10
Activity	78
Inhibition	6
AC50	68
GI50	7
TGI	8
Ratio IC50	38
Ratio	3
Kb	1
EC50	2
CI	9
Selectivity ratio	1
TIME	1
CC50	13
Survival	1

Activity Type	# Activity
Individual protein	73
Cell line	204
Protein complex	2
Single protein	4
Unchecked	33
Organism	8
Non-molecular	4
Others	62

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	FC	=	0.96	n.a.	PMID[28462831]
NPT281	Individual protein	MAP kinase ERK1	Homo sapiens	FC	=	0.95	n.a.	PMID[28462831]
NPT1249	Individual protein	Canalicular multispecific organic anion transporter 2	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT1028	Individual protein	Multidrug resistance-associated protein 4	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT230	Individual protein	Bradykinin B2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT267	Individual protein	Neuropeptide Y receptor type 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT272	Individual protein	Kappa opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1647	Individual protein	Vasopressin V2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2879	Individual protein	Equilibrative nucleoside transporter 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT259	Individual protein	Melanocortin receptor 4	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT252	Individual protein	Histamine H2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2769	Individual protein	Thromboxane A2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2719	Individual protein	Voltage-gated L-type calcium channel alpha-1C subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT1163	Individual protein	Glutamate (NMDA) receptor subunit zeta 1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	=	41000.0	nM	PMID[23956101]
NPT5301	Individual protein	Motilin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT25042	Single protein	Tubulin beta-4 chain	Gallus gallus	Inhibition	=	98.0	%	PMID[29517223]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT29430	Single protein	Neuronal acetylcholine receptor protein alpha-4 subunit	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4729	Individual protein	Cholecystokinin B receptor	Homo sapiens	AC50	=	19199.9	nM	PMID[37468498]
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT728	Individual protein	Serine/threonine-protein kinase AKT	Homo sapiens	FC	=	1.01	n.a.	PMID[28462831]
NPT518	Protein complex	Tubulin	Homo sapiens	Activity	=	4825.0	a.u.	PMID[29407956]
NPT518	Protein complex	Tubulin	Homo sapiens	Activity	=	4735.0	a.u.	PMID[30055463]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT28814	Single protein	Ghrelin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5406	Individual protein	Nucleotide-binding oligomerization domain-containing protein 2	Homo sapiens	IC50	=	5011.87	nM	PMID[28075581]
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT425	Individual protein	Serotonin 3a (5-HT3a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT543	Individual protein	Pregnane X receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT91	Cell line	KB	Homo sapiens	GI50	=	0.13	nM	PMID[26778612]
NPT179	Cell line	A2780	Homo sapiens	TGI	=	53.0	%	PMID[26985323]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	4000.0	nM	PMID[27894589]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	13000.0	nM	PMID[27894589]
NPT397	Cell line	NCI-H460	Homo sapiens	TGI	=	40.0	%	PMID[28228362]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	5.0	nM	PMID[28462831]
NPT306	Cell line	PC-3	Homo sapiens	Activity	=	83.1	%	PMID[28462831]
NPT306	Cell line	PC-3	Homo sapiens	Activity	=	86.7	%	PMID[28462831]
NPT306	Cell line	PC-3	Homo sapiens	Activity	=	14.5	%	PMID[28462831]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	8.0	nM	PMID[28462831]
NPT306	Cell line	PC-3	Homo sapiens	FC	=	0.71	n.a.	PMID[28462831]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	0.5	nM	PMID[29406710]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	0.1	nM	PMID[29406710]
NPT309	Cell line	1A9	Homo sapiens	IC50	=	3.55	nM	PMID[28850227]
NPT858	Cell line	LNCaP	Homo sapiens	IC50	=	0.2	nM	PMID[29784275]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	1.9	nM	PMID[29784275]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	1.2	nM	PMID[29784275]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	129.8	nM	PMID[28972762]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	70.0	nM	PMID[29120172]
NPT2245	Cell line	SiHa	Homo sapiens	IC50	=	90.0	nM	PMID[29120172]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	10.0	nM	PMID[29120172]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	70.0	nM	PMID[29120172]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	10.0	nM	PMID[29120172]
NPT91	Cell line	KB	Homo sapiens	IC50	=	50.0	nM	PMID[29120172]
NPT1171	Cell line	HEp-2	Homo sapiens	IC50	=	60.0	nM	PMID[29120172]
NPT189	Cell line	Vero	Chlorocebus aethiops	IC50	=	130.0	nM	PMID[29120172]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	110.0	nM	PMID[29120172]
NPT179	Cell line	A2780	Homo sapiens	IC50	=	11.2	nM	PMID[29359935]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	3.5	nM	PMID[29359935]
NPT6521	Cell line	HEY	Homo sapiens	IC50	=	860.0	nM	PMID[29517223]
NPT146	Cell line	SK-OV-3	Homo sapiens	IC50	=	0.75	nM	PMID[29517223]
NPT393	Cell line	HCT-116	Homo sapiens	TGI	=	87.38	%	PMID[30243156]
NPT91	Cell line	KB	Homo sapiens	IC50	=	38.0	nM	PMID[30407813]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	10.3	nM	PMID[30407813]
NPT91	Cell line	KB	Homo sapiens	IC50	=	7.3	nM	PMID[30036834]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	1.7	nM	PMID[30036834]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	IC50	=	1530.5	nM	PMID[30036834]
NPT81	Cell line	A549	Homo sapiens	IC50	=	9.8	nM	PMID[30036834]
NPT81	Cell line	A549	Homo sapiens	IC50	=	734.0	nM	PMID[30036834]
NPT81	Cell line	A549	Homo sapiens	Ratio IC50	=	74.9	n.a.	PMID[30036834]
NPT1649	Cell line	MV4-11	Homo sapiens	GI50	=	0.5	nM	PMID[30802730]
NPT306	Cell line	PC-3	Homo sapiens	GI50	=	0.009	ug.mL-1	PMID[31767266]
NPT1629	Cell line	CWR22R	Homo sapiens	GI50	=	0.006	ug.mL-1	PMID[31767266]
NPT2299	Cell line	CAL-51	Homo sapiens	TGI	=	61.0	%	PMID[30998356]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	0.5	nM	PMID[31251599]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	0.1	nM	PMID[31251599]
NPT2224	Cell line	TERT-RPE1	Homo sapiens	IC50	=	25000.0	nM	PMID[30738653]
NPT2309	Cell line	CAPAN-1	Homo sapiens	IC50	=	950.0	nM	PMID[30738653]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	890.0	nM	PMID[30738653]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	1940.0	nM	PMID[30738653]
NPT111	Cell line	K562	Homo sapiens	IC50	=	3000.0	nM	PMID[30738653]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	0.6	nM	PMID[30629433]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	0.3	nM	PMID[30629433]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	0.5	nM	PMID[30629433]
NPT1307	Cell line	Calu-1	Homo sapiens	IC50	=	0.4	nM	PMID[30629433]
NPT380	Cell line	U-251	Homo sapiens	IC50	=	0.7	nM	PMID[30629433]
NPT81	Cell line	A549	Homo sapiens	Activity	=	0.13	g	PMID[30910474]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	7.0	nM	PMID[31005446]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	4.0	nM	PMID[31005446]
NPT2309	Cell line	CAPAN-1	Homo sapiens	IC50	=	19.0	nM	PMID[31005446]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	47.0	nM	PMID[31005446]
NPT111	Cell line	K562	Homo sapiens	IC50	=	16.0	nM	PMID[31005446]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	32.0	nM	PMID[27077446]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	61.0	nM	PMID[27077446]
NPT111	Cell line	K562	Homo sapiens	IC50	=	39.0	nM	PMID[27077446]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	13.0	nM	PMID[27077446]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	26.0	nM	PMID[27077446]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	22.0	nM	PMID[27077446]
NPT2309	Cell line	CAPAN-1	Homo sapiens	IC50	=	25.0	nM	PMID[32832030]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	7.0	nM	PMID[32832030]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	4.0	nM	PMID[32832030]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	50.0	nM	PMID[32832030]
NPT111	Cell line	K562	Homo sapiens	IC50	=	9.0	nM	PMID[32832030]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	4.95	nM	PMID[31945665]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	43.25	nM	PMID[31945665]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	20.0	nM	PMID[32203786]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	3.5	nM	PMID[32203786]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	19700.0	nM	PMID[32203786]
NPT393	Cell line	HCT-116	Homo sapiens	TGI	=	42.7	%	PMID[32203786]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	4.0	nM	PMID[33221063]
NPT323	Cell line	SW-620	Homo sapiens	IC50	=	4.7	nM	PMID[33221063]
NPT2424	Cell line	T84	Homo sapiens	IC50	=	2.7	nM	PMID[33221063]
NPT81	Cell line	A549	Homo sapiens	IC50	=	3410.0	nM	PMID[26791014]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	3230.0	nM	PMID[26791014]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	2860.0	nM	PMID[26791014]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	3600.0	nM	PMID[26791014]
NPT3463	Cell line	L132	Homo sapiens	IC50	=	1680.0	nM	PMID[26791014]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	10.0	nM	PMID[33139111]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	680.0	nM	PMID[36126331]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	0.6	nM	PMID[36126331]
NPT306	Cell line	PC-3	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[36413729]
NPT519	Cell line	SH-SY5Y	Homo sapiens	IC50	=	1.8	nM	PMID[36126331]
NPT3722	Cell line	4T1	Mus musculus	Activity	=	36.4	%	PMID[29357251]
NPT90	Cell line	DU-145	Homo sapiens	Activity	=	84.8	%	PMID[34717125]
NPT2309	Cell line	CAPAN-1	Homo sapiens	IC50	=	8.8	nM	PMID[33248847]
NPT306	Cell line	PC-3	Homo sapiens	EC50	=	7.6	nM	PMID[37290495]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[36786551]
NPT3722	Cell line	4T1	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[29357251]
NPT1629	Cell line	CWR22R	Homo sapiens	Activity	=	88.0	%	PMID[34717125]
NPT90	Cell line	DU-145	Homo sapiens	TGI	=	73.5	%	PMID[34717125]
NPT3859	Cell line	PC-6	Homo sapiens	GI50	=	0.00148	ug.mL-1	PMID[34213340]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	20.0	nM	PMID[36786551]
NPT90	Cell line	DU-145	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[36493620]
NPT90	Cell line	DU-145	Homo sapiens	EC50	=	6.05	nM	PMID[37290495]
NPT1629	Cell line	CWR22R	Homo sapiens	IC50	=	2.1	nM	PMID[34464875]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	1.2	nM	PMID[33753258]
NPT90	Cell line	DU-145	Homo sapiens	Activity	=	261.3	%	PMID[34717125]
NPT82	Cell line	MDA-MB-231	Homo sapiens	TIME	=	600.0	hr	PMID[36690437]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	1.9	nM	PMID[33753258]
NPT3722	Cell line	4T1	Mus musculus	Inhibition	=	19.6	%	PMID[29357251]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[36690437]
NPT858	Cell line	LNCaP	Homo sapiens	IC50	=	1.0	nM	PMID[34464875]
NPT179	Cell line	A2780	Homo sapiens	IC50	=	3.0	nM	PMID[38294341]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	13.0	nM	PMID[38294341]
NPT90	Cell line	DU-145	Homo sapiens	TGI	=	47.1	%	PMID[34717125]
NPT3722	Cell line	4T1	Mus musculus	Activity	=	32.1	%	PMID[29357251]
NPT306	Cell line	PC-3	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[34717125]
NPT3722	Cell line	4T1	Mus musculus	Inhibition	=	15.4	%	PMID[29357251]
NPT3722	Cell line	4T1	Mus musculus	Activity	=	24.7	%	PMID[29357251]
NPT2224	Cell line	TERT-RPE1	Homo sapiens	IC50	=	55.3	nM	PMID[33248847]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	5.0	ug.mL-1	PMID[34000484]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	2340.0	nM	PMID[33753258]
NPT858	Cell line	LNCaP	Homo sapiens	IC50	=	0.2	nM	PMID[33753258]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	0.7	nM	PMID[38294341]
NPT3722	Cell line	4T1	Mus musculus	Inhibition	=	14.4	%	PMID[29357251]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	7.2	nM	PMID[33248847]
NPT81	Cell line	A549	Homo sapiens	IC50	=	18.0	nM	PMID[38294341]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	5.0	nM	PMID[33951490]
NPT91	Cell line	KB	Homo sapiens	IC50	=	17.5	nM	PMID[34058663]
NPT81	Cell line	A549	Homo sapiens	IC50	=	19.5	nM	PMID[34058663]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	1.7	nM	PMID[33248847]
NPT111	Cell line	K562	Homo sapiens	IC50	=	15.2	nM	PMID[33248847]
NPT1629	Cell line	CWR22R	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[34717125]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	2.4	nM	PMID[33248847]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	8580.0	nM	PMID[33753258]
NPT2245	Cell line	SiHa	Homo sapiens	CC50	=	220.0	nM	PMID[29120172]
NPT165	Cell line	HeLa	Homo sapiens	CC50	=	90.0	nM	PMID[29120172]
NPT83	Cell line	MCF7	Homo sapiens	CC50	=	10.0	nM	PMID[29120172]
NPT82	Cell line	MDA-MB-231	Homo sapiens	CC50	=	190.0	nM	PMID[29120172]
NPT90	Cell line	DU-145	Homo sapiens	CC50	=	810.0	nM	PMID[29120172]
NPT91	Cell line	KB	Homo sapiens	CC50	=	180.0	nM	PMID[29120172]
NPT1171	Cell line	HEp-2	Homo sapiens	CC50	=	60.0	nM	PMID[29120172]
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	=	1300.0	nM	PMID[29120172]
NPT71	Cell line	HEK293	Homo sapiens	CC50	=	1600.0	nM	PMID[29120172]
NPT306	Cell line	PC-3	Homo sapiens	CC50	=	1.0	nM	PMID[34717125]
NPT1629	Cell line	CWR22R	Homo sapiens	CC50	=	1.0	nM	PMID[34717125]
NPT306	Cell line	PC-3	Homo sapiens	CC50	=	6.7	nM	PMID[34797052]
NPT1629	Cell line	CWR22R	Homo sapiens	CC50	=	3.3	nM	PMID[34797052]
NPT21754	Cell line	RWPE-1	Homo sapiens	IC50	=	1730.0	nM	PMID[27077446]
NPT21748	Cell line	LN-229	Homo sapiens	IC50	=	2.0	nM	PMID[32832030]
NPT21763	Cell line	CCD-18Co	Homo sapiens	IC50	=	116540.0	nM	PMID[32203786]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	210.0	nM	PMID[36126331]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	12.5	nM	PMID[33248847]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	38.0	n.a.	PMID[38294341]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	109.0	nM	PMID[38294341]
NPT28438	Unchecked	Unchecked	n.a.	CI	=	0.53	n.a.	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	Selectivity ratio	=	1.0	n.a.	PMID[34717125]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	4680.0	nM	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	18.0	n.a.	PMID[38294341]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	103.5	n.a.	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	1232.0	n.a.	PMID[33753258]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[34717125]
NPT28438	Unchecked	Unchecked	n.a.	CI	=	0.66	n.a.	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	CI	=	0.38	n.a.	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	Activity	n.a.	n.a.	n.a.	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	42.9	n.a.	PMID[34058663]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	15.2	n.a.	PMID[34058663]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	7150.0	n.a.	PMID[33753258]
NPT28438	Unchecked	Unchecked	n.a.	CI	=	0.26	n.a.	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	CI	=	0.23	n.a.	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	1980.0	nM	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	CI	=	0.37	n.a.	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	CI	=	0.45	n.a.	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	CI	=	0.32	n.a.	PMID[36786551]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	265.7	nM	PMID[34058663]
NPT28438	Unchecked	Unchecked	n.a.	GI50	=	0.0422	ug.mL-1	PMID[34213340]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	93.0	%	PMID[25811651]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	32.0	%	PMID[26498571]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	800.0	nM	PMID[27240278]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	8300.0	nM	PMID[27617953]
NPT25683	Cell line	Z-138	Homo sapiens	IC50	=	3000.0	nM	PMID[30738653]
NPT25683	Cell line	Z-138	Homo sapiens	IC50	=	9.0	nM	PMID[31005446]
NPT25683	Cell line	Z-138	Homo sapiens	IC50	=	4.0	nM	PMID[32832030]
NPT23115	Cell line	VCaP	Homo sapiens	Activity	n.a.	n.a.	n.a.	PMID[36493620]
NPT25683	Cell line	Z-138	Homo sapiens	IC50	=	14.2	nM	PMID[33248847]
NPT19107	Cell line	SK-MEL19	Homo sapiens	GI50	=	2.0	nM	PMID[30802730]
NPT25439	Cell line	MM1.S	Homo sapiens	IC50	=	11.8	nM	PMID[33248847]
NPT2	Others	Unspecified	n.a.	IC50	=	27.9	nM	PMID[29406710]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	55.8	n.a.	PMID[29406710]
NPT2	Others	Unspecified	n.a.	IC50	=	352.3	nM	PMID[29406710]
NPT2	Others	Unspecified	n.a.	Ratio IC50	>	3523.0	n.a.	PMID[29406710]
NPT2	Others	Unspecified	n.a.	Ratio	=	0.16	n.a.	PMID[23956101]
NPT2	Others	Unspecified	n.a.	Activity	=	4995.0	a.u.	PMID[28431353]
NPT2	Others	Unspecified	n.a.	IC50	=	8580.0	nM	PMID[29784275]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	7150.0	n.a.	PMID[29784275]
NPT2	Others	Unspecified	n.a.	IC50	=	2340.0	nM	PMID[29784275]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1232.0	n.a.	PMID[29784275]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.9	n.a.	PMID[29120172]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.4	n.a.	PMID[29120172]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	13.0	n.a.	PMID[29120172]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.6	n.a.	PMID[29120172]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.2	n.a.	PMID[29120172]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.6	n.a.	PMID[29120172]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.2	n.a.	PMID[29120172]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	11.0	n.a.	PMID[29120172]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.8	n.a.	PMID[29120172]
NPT2	Others	Unspecified	n.a.	Activity	=	4825.0	a.u.	PMID[29549841]
NPT2	Others	Unspecified	n.a.	Kb	=	2.1	10'7/M	PMID[29359935]
NPT2	Others	Unspecified	n.a.	IC50	=	21650.0	nM	PMID[29359935]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1933.0	n.a.	PMID[29359935]
NPT2	Others	Unspecified	n.a.	IC50	=	27.1	nM	PMID[29359935]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	7.7	n.a.	PMID[29359935]
NPT2	Others	Unspecified	n.a.	Inhibition	=	33.0	%	PMID[29517223]
NPT2	Others	Unspecified	n.a.	Inhibition	=	55.0	%	PMID[29517223]
NPT2	Others	Unspecified	n.a.	IC50	=	41400.0	nM	PMID[29517223]
NPT2	Others	Unspecified	n.a.	IC50	=	16200.0	nM	PMID[29517223]
NPT2	Others	Unspecified	n.a.	IC50	=	8400.0	nM	PMID[29517223]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	48.0	n.a.	PMID[29517223]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	19.0	n.a.	PMID[29517223]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	10.0	n.a.	PMID[29517223]
NPT2	Others	Unspecified	n.a.	IC50	=	3533.0	nM	PMID[29517223]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	4704.0	n.a.	PMID[29517223]
NPT2	Others	Unspecified	n.a.	Activity	=	45.0	%	PMID[29517223]
NPT2	Others	Unspecified	n.a.	IC50	=	169.7	nM	PMID[30036834]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	23.2	n.a.	PMID[30036834]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	900.3	n.a.	PMID[30036834]
NPT27	Others	Unspecified	n.a.	Activity	=	20.0	%	PMID[30998356]
NPT2	Others	Unspecified	n.a.	IC50	=	27.9	nM	PMID[31251599]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	55.8	n.a.	PMID[31251599]
NPT2	Others	Unspecified	n.a.	IC50	=	352.3	nM	PMID[31251599]
NPT2	Others	Unspecified	n.a.	Ratio IC50	>	3523.0	n.a.	PMID[31251599]
NPT27	Others	Unspecified	n.a.	Activity	=	19.8	%	PMID[31288149]
NPT2	Others	Unspecified	n.a.	IC50	=	1190.0	nM	PMID[30738653]
NPT2	Others	Unspecified	n.a.	IC50	=	1630.0	nM	PMID[30738653]
NPT27	Others	Unspecified	n.a.	Activity	=	-0.66	%	PMID[30910474]
NPT2	Others	Unspecified	n.a.	IC50	=	18.0	nM	PMID[31005446]
NPT2	Others	Unspecified	n.a.	IC50	=	14.0	nM	PMID[31005446]
NPT23103	Cell line	PC-3M	Homo sapiens	TGI	=	92.0	%	PMID[27077446]
NPT27	Others	Unspecified	n.a.	Activity	=	16.3	g	PMID[27077446]
NPT23103	Cell line	PC-3M	Homo sapiens	Activity	=	1.92	10'9/s/cm2	PMID[27077446]
NPT23103	Cell line	PC-3M	Homo sapiens	Activity	=	3.513	10'9/s/cm2	PMID[27077446]
NPT2	Others	Unspecified	n.a.	IC50	=	5.0	nM	PMID[32832030]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	9.0	n.a.	PMID[31945665]
NPT27	Others	Unspecified	n.a.	Activity	=	13.0	%	PMID[32203786]
NPT2	Others	Unspecified	n.a.	Ratio	=	1.02	n.a.	PMID[29023132]
NPT2	Others	Unspecified	n.a.	Ratio	=	1.03	n.a.	PMID[29023132]
NPT23298	Cell line	A549/TR	Homo sapiens	IC50	=	836.2	nM	PMID[34058663]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	18.3	%	PMID[28228362]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	20.0	%	PMID[28991472]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	1.05	n.a.	PMID[31199640]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	1.0	n.a.	PMID[31199640]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	0.76	n.a.	PMID[31199640]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	0.85	n.a.	PMID[31199640]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	0.61	n.a.	PMID[31199640]
NPT32	Organism	Mus musculus	Mus musculus	FC	=	1.15	n.a.	PMID[31199640]
NPT27	Others	Unspecified	n.a.	Survival	=	100.0	%	PMID[31288149]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Mus musculus	Neoplasm	T1/2	=	49.1	hr	PMID[29357251]
Mus musculus	Neoplasm	Tmax	=	0.5	hr	PMID[29357251]
Mus musculus	Plasma	MRT	=	2.29	hr	PMID[29357251]
Mus musculus	Plasma	Cmax	=	8090.0	nM	PMID[29357251]
Mus musculus	Plasma	AUC	=	1809.67	ng.hr.mL-1	PMID[29357251]
Mus musculus	Neoplasm	AUC	=	21813.03	ng.hr.mL-1	PMID[29357251]
Mus musculus	Plasma	T1/2	=	3.62	hr	PMID[29357251]
Canis lupus familiaris	Plasma	Drug uptake	=	0.8	%	PMID[29357251]
Rattus norvegicus	Plasma	Drug uptake	=	45.0	%	PMID[29357251]
Mus musculus	Plasma	Tmax	=	0.03	hr	PMID[29357251]
Mus musculus	Neoplasm	Cmax	=	950.0	nM	PMID[29357251]
Mus musculus	Neoplasm	MRT	=	73.3	hr	PMID[29357251]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC102167 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	9910
0.1-0.2	37614
0.2-0.3	2196
0.3-0.4	69
0.4-0.5	11
0.5-0.6	20
0.6-0.7	19
0.7-0.8	3
0.8-0.85	5
0.85-0.9	3
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC488127
0.8526	High Similarity	NPC321072
0.8526	High Similarity	NPC215892
0.8526	High Similarity	NPC242662
0.8438	Intermediate Similarity	NPC453583
0.8351	Intermediate Similarity	NPC471754
0.8351	Intermediate Similarity	NPC479183
0.8351	Intermediate Similarity	NPC479181
0.8247	Intermediate Similarity	NPC471623
0.7184	Intermediate Similarity	NPC317882
0.7157	Intermediate Similarity	NPC473300
0.7115	Intermediate Similarity	NPC33372
0.7115	Intermediate Similarity	NPC67246
0.7048	Intermediate Similarity	NPC478329
0.7019	Intermediate Similarity	NPC208553
0.7019	Intermediate Similarity	NPC181964
0.7019	Intermediate Similarity	NPC307628
0.7019	Intermediate Similarity	NPC191193
0.6952	Remote Similarity	NPC324251
0.6952	Remote Similarity	NPC206211
0.6923	Remote Similarity	NPC478328
0.6887	Remote Similarity	NPC487360
0.6887	Remote Similarity	NPC479182
0.6887	Remote Similarity	NPC479180
0.6887	Remote Similarity	NPC471629
0.6887	Remote Similarity	NPC306001
0.6759	Remote Similarity	NPC275170
0.6697	Remote Similarity	NPC486061
0.6697	Remote Similarity	NPC486060
0.6636	Remote Similarity	NPC487361
0.6604	Remote Similarity	NPC327699
0.6325	Remote Similarity	NPC472375
0.6316	Remote Similarity	NPC289383
0.625	Remote Similarity	NPC229545
0.625	Remote Similarity	NPC248265
0.625	Remote Similarity	NPC134685
0.6154	Remote Similarity	NPC479186
0.5905	Remote Similarity	NPC603140
0.5804	Remote Similarity	NPC453588
0.5804	Remote Similarity	NPC473400
0.5766	Remote Similarity	NPC36607
0.57	Remote Similarity	NPC605573
0.5664	Remote Similarity	NPC603171
0.5492	Remote Similarity	NPC472391
0.5492	Remote Similarity	NPC479173
0.5484	Remote Similarity	NPC479184
0.547	Remote Similarity	NPC471606
0.5455	Remote Similarity	NPC116862
0.534	Remote Similarity	NPC155329
0.534	Remote Similarity	NPC11588
0.534	Remote Similarity	NPC114357
0.5328	Remote Similarity	NPC472392
0.5323	Remote Similarity	NPC479185
0.5259	Remote Similarity	NPC473558
0.5146	Remote Similarity	NPC197037
0.5146	Remote Similarity	NPC91730
0.5043	Remote Similarity	NPC473490

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC102167 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3168
0.1-0.2	5779
0.2-0.3	190
0.3-0.4	0
0.4-0.5	1
0.5-0.6	5
0.6-0.7	2
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8360	Approved
1.0	High Similarity	NPD8361	Phase 4
0.7255	Intermediate Similarity	NPD8424	Phase 3
0.7019	Intermediate Similarity	NPD8435	Phase 4
0.7019	Intermediate Similarity	NPD8485	Phase 4
0.6491	Remote Similarity	NPD8404	Phase 2
0.6455	Remote Similarity	NPD8486	Phase 1
0.595	Remote Similarity	NPD8462	Phase 2
0.5893	Remote Similarity	NPD8368	Phase 2
0.5424	Remote Similarity	NPD8434	Phase 2
0.525	Remote Similarity	NPD8470	Clinical (unspecified phase)
0.5075	Remote Similarity	NPD8468	Phase 3

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data