NPASS Compound

Natural Product: NPC237901

Natural Product ID	NPC237901
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JXLYSJRDGCGARV-XQKSVPLYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL22969
PubChem CID	241903
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000279] Alkaloids and derivatives [CHEMONTID:0002756] Vinca alkaloids

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 117125 0 0 0 0 0 0 0 0999 V2000 1.0852 4.6468 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 3.2872 -0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 2.3271 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 2.7359 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 1.8282 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1598 1.9712 1.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 3.1560 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 0.8180 1.8433 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6022 -0.2483 1.2313 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3827 0.5250 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0509 0.1122 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 0.9926 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 0.5896 -0.0421 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4465 1.4394 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 0.9620 0.0152 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3942 -0.2445 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0979 -0.8263 -0.5376 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5028 -1.7786 -1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -1.7201 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 -1.8031 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -0.8574 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -1.4600 1.3779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -2.7385 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 -2.9909 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 -4.2991 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -5.3047 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -5.0266 2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 -3.7382 2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 0.1649 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0528 1.4884 -0.5692 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8691 2.0455 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2399 2.4101 -1.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3438 1.6065 0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 1.3858 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 0.8059 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9636 1.6280 -2.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 0.0567 -2.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 0.2765 -3.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -1.2351 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -2.5600 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 -2.3558 0.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -1.0004 0.1005 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5512 -0.7264 -0.3698 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3191 0.3478 0.4023 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8829 0.3289 1.8340 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8816 -1.0763 2.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8278 0.9078 2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4459 0.1648 3.6147 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1819 2.2445 2.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1164 2.7271 3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7124 0.0933 0.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5707 0.9903 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1505 2.0704 -0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0072 0.6814 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 -0.1862 -1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 -1.1700 -2.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4662 -1.8994 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0218 -3.1150 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 -3.3582 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 4.8158 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 5.2808 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 4.9732 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 3.8031 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7954 3.3878 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 4.0304 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 3.2267 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 0.9316 2.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 -0.9498 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 1.6435 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 2.4119 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 0.9644 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 -0.9737 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 0.0248 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 -2.7964 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 -1.7781 -2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7753 -0.9294 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -2.6499 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 -1.0000 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0929 -4.5550 -0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 -6.3041 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 -5.7864 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -3.5278 3.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6431 0.2285 -2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9351 -0.2841 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0501 2.0754 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4942 2.9998 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 2.0368 -2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4659 2.6290 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4249 0.8216 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3899 2.0193 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3001 1.6332 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9038 0.3395 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 1.2708 -3.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 0.4227 -4.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.5449 -4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 -1.1001 2.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 -1.1010 3.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2199 -3.2320 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -3.1201 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -0.7554 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1256 1.2983 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8644 -1.2888 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7246 1.9130 4.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8282 3.4286 3.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6080 3.2329 4.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4717 0.9475 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4921 1.2658 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2098 -0.3888 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 0.7525 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 -0.0587 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 -0.7694 -3.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5231 -2.1595 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 -1.2681 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5343 -1.7336 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7254 -3.9423 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 -3.5873 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4443 -4.3212 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 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 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 1 0 30 31 1 0 30 32 1 6 30 33 1 0 33 34 1 0 13 35 1 6 35 36 2 0 35 37 1 0 37 38 1 0 9 39 1 1 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 1 45 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 44 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 43 55 1 6 55 56 1 0 43 57 1 0 57 58 2 0 58 59 1 0 12 3 1 0 21 13 1 0 28 23 1 0 59 41 1 0 10 5 2 0 31 15 1 0 45 8 1 0 42 9 1 0 24 20 1 0 1 60 1 0 1 61 1 0 1 62 1 0 4 63 1 0 7 64 1 0 7 65 1 0 7 66 1 0 8 67 1 1 11 68 1 0 14 69 1 0 14 70 1 0 15 71 1 6 16 72 1 0 16 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 22 78 1 0 25 79 1 0 26 80 1 0 27 81 1 0 28 82 1 0 29 83 1 0 29 84 1 0 31 85 1 0 31 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 34 91 1 0 34 92 1 0 38 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 42100 1 6 44101 1 6 46102 1 0 50103 1 0 50104 1 0 50105 1 0 54106 1 0 54107 1 0 54108 1 0 55109 1 0 55110 1 0 56111 1 0 56112 1 0 56113 1 0 57114 1 0 58115 1 0 59116 1 0 59117 1 0 M END

Standard InCHIKey	JXLYSJRDGCGARV-XQKSVPLYSA-N
Standard InCHI	InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
SMILES	COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	810.42	Volume:	821.262 ? Van der Waals volume.
Dense:	0.987	LogP:	3.062 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.859 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.351 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	10.0	Rigid Bonds:	48.0
TPSA:	154.1 ? Topological Polar Surface Area.	H-Bond Acceptor:	13.0
H-Bond Donor:	3.0	Rings:	9.0
Heavy Atoms:	13.0

MedChem Properties

QED Drug-Likeness Score:	0.18	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.152	Fsp³:	0.587
MCE-18:	269.589 ? 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:	0.276	Fluc inhibitor:	0.002 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.873 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.698 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.001	Promiscuous compounds:	0.989

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.03	MDCK Permeability:	-5.214
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
PAMPA:	0.096 ? 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%):	0.14	30% Bioavailability (F30%):	0.911
50% Bioavailability (F50%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.713	MRP1:	1.0
Plasma Protein Binding (PPB):	76.309%	Volume Distribution (VD):	0.459
Fu:	23.873% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.655
OATP1B3 inhibitor:	0.388	BCRP inhibitor:	0.684
BSEP inhibitor:	0.996

ADMET: Metabolism

CYP1A2-inhibitor:	0.998	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	1.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.006
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	1.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.977
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.145
HLM stability:	0.993 ? 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):

4.59

Half-life (T1/2):

1.748

ADMET: Toxicity

hERG Blockers:	0.79	hERG Blockers (10um):	0.254
Human Hepatotoxicity (H-HT):	0.933	Drug-induced Liver Injury (DILI):	0.769
AMES Toxicity:	0.562	Rat Oral Acute Toxicity:	0.914
Maximum Recommended Daily Dose:	1.0	Skin Sensitization:	1.0
Carcinogencity:	0.305	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.998
Drug-induced Neurotoxicity:	0.914	Ototoxicity:	0.907
Hematotoxicity:	0.705	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.623
A549 Cytotoxicity:	0.995	Hek293 Cytotoxicity:	0.96
BCF:	0.636 ? 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:	3.9 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.675 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.918 ? 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
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 3619437]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1002/btpr.97]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11738-010-0631-6]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.plaphy.2018.10.015]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1080/17429145.2017.1293852]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1186/1750-2187-3-9]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12628396]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	n.a.	leaf	n.a.	PMID[18778099]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18778099]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	Hairy roots	n.a.	n.a.	PMID[19271765]
NPO25696	Hyptis brevipes	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[19422206]
NPO25696	Hyptis brevipes	Species	Lamiaceae	Eukaryota	Whole Plant	Tawangmangu village, Karanganyar, Central Java, Indonesia	2003-FEB	PMID[19422206]
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	seeds	n.a.	n.a.	PMID[22924480]
NPO25696	Hyptis brevipes	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23282042]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[24773071]
NPO33310	Icacina trichantha	Species	Icacinaceae	Eukaryota	Tuber	n.a.	n.a.	PMID[25782063]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	stem-bark	Pahang, Malaysia	2003-JUN	PMID[25919190]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26285573]
NPO33310	Icacina trichantha	Species	Icacinaceae	Eukaryota	Tuber	n.a.	n.a.	PMID[26523419]
NPO17906	Anopterus macleayanus	Species	Escalloniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26600001]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26918761]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27077800]
NPO33310	Icacina trichantha	Species	Icacinaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27340832]
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[28006904]
NPO25696	Hyptis brevipes	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28099005]
NPO8752	Xylaria cubensis	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28802670]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29319316]
NPO40720	Nostoc spp. UIC 10366	Strain	Nostocaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29381355]
NPO40719	Nostoc spp. UIC 10279	Strain	Nostocaceae	Bacteria	n.a.	n.a.	n.a.	PMID[29381355]
NPO22780	Sphaeranthus africanus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30074787]
NPO40549	Hyptis pectinata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30601004]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30869890]
NPO40122	Eriolarynx iochromoides	Species	Solanaceae	Eukaryota	Aerial Parts	n.a.	n.a.	PMID[31070367]
NPO40132	Ficus schwarzii	Species	Moraceae	Eukaryota	Leaves	n.a.	n.a.	PMID[31935094]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32356659]
NPO40369	Tabernaemontana pachysiphon	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33112136]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6619887]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6631435]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7264679]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7264682]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7320741]
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO33310	Icacina trichantha	Species	Icacinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17906	Anopterus macleayanus	Species	Escalloniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25696	Hyptis brevipes	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22780	Sphaeranthus africanus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8752	Xylaria cubensis	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40549	Hyptis pectinata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9376	Tabernaemontana corymbosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25696	Hyptis brevipes	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13214	Ipomoea alba	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8752	Xylaria cubensis	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17906	Anopterus macleayanus	Species	Escalloniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22780	Sphaeranthus africanus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5881	Catharanthus roseus	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

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	138
Activity	6
OD	1
Inhibition	3
Ratio IC50	4
ILS	1
GI50	9
RatioGI50	4

Activity Type	# Activity
Individual protein	14
Cell line	131
Protein family	2
Protein complex group	5
Unchecked	5
Non-molecular	9

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
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	=	35100.0	nM	PMID[23956101]
NPT1185	Individual protein	Proteasome component C5	Homo sapiens	IC50	=	4280.0	nM	PMID[29407987]
NPT1186	Individual protein	Proteasome Macropain subunit	Homo sapiens	IC50	=	4900.0	nM	PMID[29407987]
NPT1187	Individual protein	Proteasome Macropain subunit MB1	Homo sapiens	IC50	=	4580.0	nM	PMID[29407987]
NPT1185	Individual protein	Proteasome component C5	Homo sapiens	IC50	>	40000.0	nM	PMID[29407987]
NPT1186	Individual protein	Proteasome Macropain subunit	Homo sapiens	IC50	=	14500.0	nM	PMID[29407987]
NPT1187	Individual protein	Proteasome Macropain subunit MB1	Homo sapiens	IC50	>	40000.0	nM	PMID[29407987]
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Activity	=	33.0	%	PMID[34003642]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	135000.0	nM	PMID[20829430]
NPT713	Individual protein	Bile salt export pump	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT782	Protein family	Tubulin	Bos taurus	OD	=	0.2	n.a.	PMID[31400710]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	IC50	>	133000.0	nM	PMID[23956101]
NPT3014	Protein family	Tubulin	Sus scrofa	Activity	=	31.0	%	PMID[30952593]
NPT30108	Protein complex group	Tubulin	Homo sapiens	Inhibition	=	66.0	%	PMID[35247756]
NPT30108	Protein complex group	Tubulin	Homo sapiens	IC50	=	130.0	nM	PMID[38516587]
NPT30108	Protein complex group	Tubulin	Homo sapiens	IC50	=	740.0	nM	PMID[35576703]
NPT30108	Protein complex group	Tubulin	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[34416378]
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	Activity	=	87.0	%	PMID[28857558]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	0.49	nM	PMID[26523419]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	8.78	nM	PMID[26523419]
NPT858	Cell line	LNCaP	Homo sapiens	IC50	=	3.2	nM	PMID[26600001]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	60.0	nM	PMID[28006904]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	1100.0	nM	PMID[28006904]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	1300.0	nM	PMID[28006904]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	10.0	nM	PMID[28006904]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	2.0	nM	PMID[28006904]
NPT148	Cell line	HCT-15	Homo sapiens	IC50	=	60.0	nM	PMID[28006904]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	50.0	nM	PMID[28006904]
NPT148	Cell line	HCT-15	Homo sapiens	IC50	=	2.0	nM	PMID[28099005]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	4.0	nM	PMID[28099005]
NPT91	Cell line	KB	Homo sapiens	IC50	=	6.0	nM	PMID[28099005]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	1.0	nM	PMID[28099005]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	1.0	nM	PMID[28099005]
NPT1171	Cell line	HEp-2	Homo sapiens	IC50	=	7.0	nM	PMID[28099005]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	3.0	nM	PMID[28246041]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	6.8	nM	PMID[28857558]
NPT137	Cell line	L1210	Mus musculus	IC50	=	6.0	nM	PMID[30122223]
NPT858	Cell line	LNCaP	Homo sapiens	IC50	=	5.1	nM	PMID[28857558]
NPT4246	Cell line	LS174T	Homo sapiens	IC50	=	20.0	nM	PMID[28857558]
NPT784	Cell line	MDA-MB-468	Homo sapiens	IC50	=	14.0	nM	PMID[28857558]
NPT2400	Cell line	PA-1	Homo sapiens	IC50	=	4.6	nM	PMID[28857558]
NPT4465	Cell line	HCT-116/VM46	Homo sapiens	IC50	=	600.0	nM	PMID[28551101]
NPT377	Cell line	OVCAR-3	Homo sapiens	IC50	=	1.8	nM	PMID[28802670]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	8.8	nM	PMID[28802670]
NPT400	Cell line	MDA-MB-435	Homo sapiens	IC50	=	0.5	nM	PMID[28802670]
NPT180	Cell line	HCT-8	Homo sapiens	IC50	=	20.2	nM	PMID[28763646]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	1.5	nM	PMID[29197729]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	285.0	nM	PMID[29197729]
NPT81	Cell line	A549	Homo sapiens	IC50	=	23.0	nM	PMID[29319316]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	32.0	nM	PMID[29319316]
NPT91	Cell line	KB	Homo sapiens	IC50	=	4.4	nM	PMID[29319316]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	7.3	nM	PMID[29319316]
NPT400	Cell line	MDA-MB-435	Homo sapiens	Activity	=	49.0	%	PMID[29381355]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	49.0	%	PMID[29381355]
NPT81	Cell line	A549	Homo sapiens	IC50	=	19.51	nM	PMID[29754076]
NPT81	Cell line	A549	Homo sapiens	IC50	=	7.7	nM	PMID[29439899]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	500.0	nM	PMID[28782948]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	9.4	nM	PMID[30074787]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	27.0	nM	PMID[30074787]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	31.0	nM	PMID[30074787]
NPT380	Cell line	U-251	Homo sapiens	IC50	=	8.1	nM	PMID[30074787]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	8.7	nM	PMID[30074787]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	0.36	nM	PMID[30156410]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	IC50	=	96.0	nM	PMID[30156410]
NPT168	Cell line	P388	Mus musculus	ILS	=	83.0	%	PMID[30108886]
NPT381	Cell line	OVCAR-8	Homo sapiens	IC50	=	15.0	nM	PMID[29730191]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	IC50	=	200.0	nM	PMID[29730191]
NPT1577	Cell line	SW1573	Homo sapiens	GI50	=	900.0	nM	PMID[31070367]
NPT1577	Cell line	SW1573	Homo sapiens	GI50	=	2051000.0	nM	PMID[31070367]
NPT1577	Cell line	SW1573	Homo sapiens	RatioGI50	=	2388.0	n.a.	PMID[31070367]
NPT1577	Cell line	SW1573	Homo sapiens	GI50	=	800.0	nM	PMID[31070367]
NPT1577	Cell line	SW1573	Homo sapiens	GI50	=	1000.0	nM	PMID[31070367]
NPT1577	Cell line	SW1573	Homo sapiens	RatioGI50	=	1.3	n.a.	PMID[31070367]
NPT81	Cell line	A549	Homo sapiens	IC50	=	10.0	nM	PMID[31935094]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	1.0	nM	PMID[31935094]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	0.5	nM	PMID[31935094]
NPT1577	Cell line	SW1573	Homo sapiens	GI50	=	0.8	nM	PMID[31271961]
NPT1577	Cell line	SW1573	Homo sapiens	GI50	=	1.0	nM	PMID[31271961]
NPT1577	Cell line	SW1573	Homo sapiens	RatioGI50	=	1.0	n.a.	PMID[31271961]
NPT1577	Cell line	SW1573	Homo sapiens	GI50	=	0.9	nM	PMID[31271961]
NPT1577	Cell line	SW1573	Homo sapiens	GI50	=	2051.0	nM	PMID[31271961]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	31640.0	nM	PMID[31400710]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	15000.0	nM	PMID[31400710]
NPT2257	Cell line	MCF-10A	Homo sapiens	IC50	=	25860.0	nM	PMID[31400710]
NPT179	Cell line	A2780	Homo sapiens	IC50	=	0.5	nM	PMID[30448418]
NPT886	Cell line	NIH3T3	Mus musculus	IC50	=	1.0	nM	PMID[30448418]
NPT886	Cell line	NIH3T3	Mus musculus	IC50	=	70.4	nM	PMID[30448418]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	7.8	nM	PMID[30952593]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	1410.0	nM	PMID[30776229]
NPT148	Cell line	HCT-15	Homo sapiens	IC50	=	11.0	nM	PMID[30601004]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	11.0	nM	PMID[30601004]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	12.0	nM	PMID[30601004]
NPT180	Cell line	HCT-8	Homo sapiens	IC50	=	14.77	nM	PMID[27213819]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	54.7	nM	PMID[27213819]
NPT180	Cell line	HCT-8	Homo sapiens	IC50	=	5205.0	nM	PMID[27213819]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	IC50	=	5846.0	nM	PMID[27213819]
NPT81	Cell line	A549	Homo sapiens	IC50	=	21.0	nM	PMID[33112136]
NPT2192	Cell line	HEL	Homo sapiens	IC50	=	15980.0	nM	PMID[31784186]
NPT111	Cell line	K562	Homo sapiens	IC50	=	9490.0	nM	PMID[31784186]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	17740.0	nM	PMID[31784186]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	37490.0	nM	PMID[31784186]
NPT139	Cell line	HT-29	Homo sapiens	IC50	=	3184.0	nM	PMID[33477020]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	230.0	nM	PMID[33477020]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	4.6	ug.mL-1	PMID[30826511]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	42.5	nM	PMID[33112136]
NPT396	Cell line	T47D	Homo sapiens	IC50	=	10.3	nM	PMID[33112136]
NPT170	Cell line	SK-MEL-28	Homo sapiens	IC50	=	73.3	nM	PMID[33112136]
NPT660	Cell line	SW480	Homo sapiens	IC50	=	32.5	nM	PMID[33112136]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	9.3	nM	PMID[33112136]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	24.0	nM	PMID[33139111]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	1.41	nM	PMID[32622270]
NPT2828	Cell line	CEM-VLB	Homo sapiens	IC50	=	392.5	nM	PMID[32622270]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	35.0	nM	PMID[36162138]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	4.0	nM	PMID[36162138]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	300.0	nM	PMID[36162138]
NPT551	Cell line	MCF7-VP	Homo sapiens	IC50	=	1630.0	nM	PMID[36162138]
NPT2828	Cell line	CEM-VLB	Homo sapiens	IC50	=	392.48	nM	PMID[34459195]
NPT2454	Cell line	RD	Homo sapiens	IC50	=	53.0	nM	PMID[38107170]
NPT1086	Cell line	SK-HEP1	Homo sapiens	GI50	=	37.8	nM	PMID[34128674]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	766000.0	nM	PMID[38107170]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	81.0	nM	PMID[38107170]
NPT91	Cell line	KB	Homo sapiens	IC50	=	8.0	nM	PMID[36170798]
NPT2290	Cell line	CAL-27	Homo sapiens	IC50	=	1.03	nM	PMID[35576703]
NPT1216	Cell line	FaDu	Homo sapiens	IC50	=	4.48	nM	PMID[35576703]
NPT179	Cell line	A2780	Homo sapiens	IC50	=	1.5	nM	PMID[38294341]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	0.54	nM	PMID[38294341]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	1.41	nM	PMID[34459195]
NPT81	Cell line	A549	Homo sapiens	IC50	=	1.5	nM	PMID[38294341]
NPT165	Cell line	HeLa	Homo sapiens	IC50	=	4.4	nM	PMID[38294341]
NPT4465	Cell line	HCT-116/VM46	Homo sapiens	IC50	=	2.0	nM	PMID[33276991]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	0.83	nM	PMID[35576703]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	47.0	n.a.	PMID[38294341]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	278.3	n.a.	PMID[34459195]
NPT28438	Unchecked	Unchecked	n.a.	Ratio IC50	=	8.1	n.a.	PMID[38294341]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	70.0	nM	PMID[38294341]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	1.82	nM	PMID[27340832]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	2.4	nM	PMID[26600001]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	3.7	nM	PMID[26600001]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	4.0	nM	PMID[27753480]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	480.0	nM	PMID[27753480]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Ratio IC50	=	120.0	n.a.	PMID[27753480]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	0.49	nM	PMID[27340832]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	8.78	nM	PMID[27340832]
NPT23810	Cell line	A2780S	Homo sapiens	IC50	=	15.73	nM	PMID[29754076]
NPT23810	Cell line	A2780S	Homo sapiens	IC50	=	22.5	nM	PMID[27213819]
NPT23298	Cell line	A549/TR	Homo sapiens	IC50	=	248.27	nM	PMID[29754076]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Mus musculus	n.a.	T1/2	=	1.6	hr	PMID[38516587]

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 NPC237901 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	21078
0.1-0.2	28123
0.2-0.3	599
0.3-0.4	48
0.4-0.5	1
0.5-0.6	1
0.6-0.7	2
0.7-0.8	5
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC195788
0.9667	High Similarity	NPC485509
0.8268	Intermediate Similarity	NPC608514
0.8189	Intermediate Similarity	NPC277353
0.8189	Intermediate Similarity	NPC600057
0.7101	Intermediate Similarity	NPC260909
0.6985	Remote Similarity	NPC302688
0.6901	Remote Similarity	NPC489610
0.5918	Remote Similarity	NPC481036

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC237901 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4407
0.1-0.2	4688
0.2-0.3	37
0.3-0.4	4
0.4-0.5	0
0.5-0.6	0
0.6-0.7	4
0.7-0.8	5
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD8466	Phase 4
1.0	High Similarity	NPD8467	Approved
0.9667	High Similarity	NPD8465	Approved
0.8862	High Similarity	NPD8489	Phase 1
0.8125	Intermediate Similarity	NPD8364	Approved
0.7939	Intermediate Similarity	NPD8363	Approved
0.7939	Intermediate Similarity	NPD8365	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD8460	Phase 4
0.7059	Intermediate Similarity	NPD8425	Approved
0.7059	Intermediate Similarity	NPD8426	Phase 4
0.6985	Remote Similarity	NPD8428	Approved
0.6985	Remote Similarity	NPD8429	Phase 4
0.6901	Remote Similarity	NPD8459	Approved
0.6783	Remote Similarity	NPD8427	Approved

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