NPASS Compound

Natural Product: NPC603931

Natural Product ID	NPC603931
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HVFIEGOJQDOBGC-NDTIKHGFSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL500307
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

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 112113 0 0 0 0 0 0 0 0999 V2000 10.5921 -0.7940 2.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0962 -0.3701 1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7934 -1.5128 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2843 -1.0824 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1846 -0.6112 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1752 -1.7063 -1.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0814 -1.2368 -2.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2922 -0.0757 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6002 -0.3895 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8259 0.8210 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 0.5304 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3602 1.6814 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 2.1804 0.5590 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6214 3.2937 1.1959 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 1.1375 0.2534 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2096 1.7846 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 0.7180 -1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -0.5180 -1.1579 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8119 -1.2805 -0.1889 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8113 -2.1332 0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -2.2291 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 -1.6234 -1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -0.5875 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 0.0328 -1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 1.0869 -0.8028 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9780 2.0603 -0.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 0.5003 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 1.5231 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3957 2.3977 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5257 1.7718 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4918 0.9936 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5759 0.4670 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6188 -0.3359 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6294 -0.7767 -0.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0621 -1.5433 -1.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7284 -1.5238 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3985 -0.6786 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4623 -0.9308 2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2188 0.1435 2.8657 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.4320 -0.3596 3.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6023 1.0626 1.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1158 0.5773 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2697 1.1424 -0.4464 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6999 0.0428 -0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1451 0.0606 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3606 -1.2237 3.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7915 -1.5722 2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8413 0.4487 1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2599 -0.0073 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1610 -2.4172 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6848 -1.7755 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8501 -1.9206 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9639 -0.2026 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6622 -0.3343 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6797 0.2746 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6325 -2.5998 -2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7560 -2.0308 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4371 -2.0911 -2.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5333 -0.8913 -3.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9592 0.7939 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 0.2037 -2.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2589 -0.8297 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8290 -1.1894 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 1.6807 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 1.1250 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9716 0.3125 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5332 -0.3789 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 1.4587 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 2.5424 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 2.5927 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 3.6754 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 0.8578 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6139 2.6886 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 1.9535 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 0.7073 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 0.9768 -2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 -1.1998 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -0.6293 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 -2.8563 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 -3.1402 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -2.6710 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0064 -1.1960 -2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -2.4575 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 0.1807 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -1.0768 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 0.5342 -2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7929 -0.7342 -1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 1.5094 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 2.9263 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -0.3166 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 0.0234 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 1.0097 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 2.1933 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 3.1060 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 3.0878 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1240 2.6161 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2090 1.1520 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0610 0.1914 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0487 1.6711 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0318 1.3285 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0411 -0.1348 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1278 -1.2813 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0903 0.2093 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0017 0.1705 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5231 -2.2950 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4414 -1.9321 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2650 -2.4032 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0431 -1.7734 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5299 0.6075 3.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4150 0.0005 4.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4261 -1.4697 3.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3921 -0.0176 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 2 0 18 44 1 0 44 15 1 0 42 37 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 6 14 71 1 0 15 72 1 1 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 18 77 1 6 19 78 1 1 20 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 24 87 1 0 25 88 1 6 26 89 1 0 27 90 1 0 27 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 6 35105 1 0 36106 1 0 36107 1 0 38108 1 0 39109 1 1 40110 1 0 40111 1 0 40112 1 0 M END

Standard InCHIKey	HVFIEGOJQDOBGC-NDTIKHGFSA-N
Standard InCHI	InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-14-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-12-11-13-16-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31+,32+,33-,34+,35+,36+/m0/s1
SMILES	CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCCCC[C@@H](O)CC2=C[C@H](C)OC2=O)O1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	624.5	Volume:	687.654 ? Van der Waals volume.
Dense:	0.908	LogP:	5.203 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.552 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.87 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	28.0	Rigid Bonds:	11.0
TPSA:	116.45 ? Topological Polar Surface Area.	H-Bond Acceptor:	7.0
H-Bond Donor:	4.0	Rings:	2.0
Heavy Atoms:	7.0

MedChem Properties

QED Drug-Likeness Score:	0.052	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.63	Fsp³:	0.919
MCE-18:	32.113 ? 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:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.83	Fluc inhibitor:	0.078 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.076 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.002 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.575	Promiscuous compounds:	0.277

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.249	MDCK Permeability:	-4.89
Pgp-inhibitor:	0.012	Pgp-substrate:	0.987
PAMPA:	0.073 ? 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):	0.039
20% Bioavailability (F20%):	0.997	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.941
Plasma Protein Binding (PPB):	94.895%	Volume Distribution (VD):	0.282
Fu:	4.286% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.325
OATP1B3 inhibitor:	0.997	BCRP inhibitor:	0.967
BSEP inhibitor:	0.793

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.007	CYP2C19-substrate:	0.004
CYP2C9-inhibitor:	0.004	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.997
CYP3A4-inhibitor:	0.013	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.996
HLM stability:	0.002 ? 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):

5.746

Half-life (T1/2):

1.126

ADMET: Toxicity

hERG Blockers:	0.585	hERG Blockers (10um):	0.826
Human Hepatotoxicity (H-HT):	0.798	Drug-induced Liver Injury (DILI):	0.065
AMES Toxicity:	0.155	Rat Oral Acute Toxicity:	0.055
Maximum Recommended Daily Dose:	0.953	Skin Sensitization:	1.0
Carcinogencity:	0.535	Eye Corrosion:	0.083
Eye Irritation:	0.878	Respiratory Toxicity:	0.992
Drug-induced Neurotoxicity:	0.068	Ototoxicity:	0.688
Hematotoxicity:	0.086	Drug-induced Nephrotoxicity:	0.967
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.104
A549 Cytotoxicity:	0.996	Hek293 Cytotoxicity:	0.451
BCF:	1.05 ? 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:	5.068 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.356 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.916 ? 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
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	stem wood	n.a.	DOI[10.1021/np100247r]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10395501]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10425140]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[15568797]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	stem	Taipei Botanical Garden, Taipei, Taiwan, China	2006-MAR	PMID[20828184]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	fruits	n.a.	n.a.	PMID[25499882]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9584397]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9599260]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6333	Annona glabra	Species	Annonaceae	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
ED50	6

Activity Type	# Activity
Cell line	6

Molecular-level activity

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

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell line	A549	Homo sapiens	ED50	=	5.3	10'-3 ug/ml	PMID[10096871]
NPT83	Cell line	MCF7	Homo sapiens	ED50	=	9.6	10'-4 ug/ml	PMID[10096871]
NPT306	Cell line	PC-3	Homo sapiens	ED50	=	2.0	10'-3 ug/ml	PMID[10096871]
NPT139	Cell line	HT-29	Homo sapiens	ED50	=	5.3	10'-3 ug/ml	PMID[10096871]
NPT376	Cell line	A498	Homo sapiens	ED50	=	9.0	10'-1 ug/ml	PMID[10096871]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	ED50	=	5.1	10'-7 ug/ml	PMID[10096871]

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

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Artemia	LC50	=	0.49	ug.mL-1	PMID[10096871]

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 NPC603931 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	15584
0.1-0.2	30361
0.2-0.3	3521
0.3-0.4	149
0.4-0.5	29
0.5-0.6	13
0.6-0.7	45
0.7-0.8	0
0.8-0.85	21
0.85-0.9	30
0.9-0.95	2
0.95-1	21

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC107986
1.0	High Similarity	NPC223871
1.0	High Similarity	NPC231009
1.0	High Similarity	NPC103284
1.0	High Similarity	NPC110710
1.0	High Similarity	NPC1083
1.0	High Similarity	NPC82795
1.0	High Similarity	NPC286338
1.0	High Similarity	NPC604237
0.9756	High Similarity	NPC488253
0.9756	High Similarity	NPC473669
0.9756	High Similarity	NPC488251
0.975	High Similarity	NPC606043
0.9524	High Similarity	NPC232555
0.9524	High Similarity	NPC171174
0.9524	High Similarity	NPC114694
0.9524	High Similarity	NPC485248
0.9524	High Similarity	NPC142117
0.9524	High Similarity	NPC480249
0.9524	High Similarity	NPC485249
0.9524	High Similarity	NPC240695
0.9302	High Similarity	NPC488632
0.907	High Similarity	NPC182383
0.8889	High Similarity	NPC178215
0.8864	High Similarity	NPC93794
0.8864	High Similarity	NPC134865
0.8864	High Similarity	NPC473504
0.8864	High Similarity	NPC103523
0.8864	High Similarity	NPC81778
0.8864	High Similarity	NPC40066
0.8864	High Similarity	NPC488627
0.8864	High Similarity	NPC488631
0.8696	High Similarity	NPC488250
0.8667	High Similarity	NPC280621
0.8667	High Similarity	NPC48338
0.8667	High Similarity	NPC488628
0.8636	High Similarity	NPC81045
0.8636	High Similarity	NPC39754
0.8636	High Similarity	NPC171135
0.8636	High Similarity	NPC61257
0.8636	High Similarity	NPC320569
0.8636	High Similarity	NPC133730
0.8636	High Similarity	NPC191929
0.8636	High Similarity	NPC100454
0.8636	High Similarity	NPC242364
0.8636	High Similarity	NPC172821
0.8636	High Similarity	NPC274446
0.8636	High Similarity	NPC485251
0.8636	High Similarity	NPC151403
0.8636	High Similarity	NPC261952
0.8636	High Similarity	NPC605171
0.8511	High Similarity	NPC69082
0.8511	High Similarity	NPC488249
0.8478	Intermediate Similarity	NPC42598
0.8478	Intermediate Similarity	NPC473687
0.8478	Intermediate Similarity	NPC204686
0.8478	Intermediate Similarity	NPC219498
0.8478	Intermediate Similarity	NPC308412
0.8478	Intermediate Similarity	NPC134885
0.8478	Intermediate Similarity	NPC488247
0.8478	Intermediate Similarity	NPC210218
0.8478	Intermediate Similarity	NPC488248
0.8444	Intermediate Similarity	NPC47937
0.8444	Intermediate Similarity	NPC477011
0.8298	Intermediate Similarity	NPC20621
0.8298	Intermediate Similarity	NPC318963
0.8298	Intermediate Similarity	NPC605101
0.825	Intermediate Similarity	NPC608138
0.8182	Intermediate Similarity	NPC100921
0.8182	Intermediate Similarity	NPC475159
0.8182	Intermediate Similarity	NPC131002
0.8182	Intermediate Similarity	NPC473780
0.8182	Intermediate Similarity	NPC477018
0.8182	Intermediate Similarity	NPC604521
0.7959	Intermediate Similarity	NPC130359
0.7959	Intermediate Similarity	NPC14901
0.7917	Intermediate Similarity	NPC134807
0.7917	Intermediate Similarity	NPC602738
0.7826	Intermediate Similarity	NPC156804
0.78	Intermediate Similarity	NPC488623
0.78	Intermediate Similarity	NPC488624
0.78	Intermediate Similarity	NPC488629
0.7755	Intermediate Similarity	NPC473478
0.7755	Intermediate Similarity	NPC473651
0.7755	Intermediate Similarity	NPC66346
0.7727	Intermediate Similarity	NPC112685
0.76	Intermediate Similarity	NPC283085
0.76	Intermediate Similarity	NPC169511
0.76	Intermediate Similarity	NPC287164
0.76	Intermediate Similarity	NPC234077
0.75	Intermediate Similarity	NPC73310
0.75	Intermediate Similarity	NPC473529
0.75	Intermediate Similarity	NPC488630
0.75	Intermediate Similarity	NPC180363
0.75	Intermediate Similarity	NPC488625
0.75	Intermediate Similarity	NPC94875
0.75	Intermediate Similarity	NPC11332
0.75	Intermediate Similarity	NPC488626
0.75	Intermediate Similarity	NPC145914
0.75	Intermediate Similarity	NPC601174
0.75	Intermediate Similarity	NPC601403
0.75	Intermediate Similarity	NPC603568
0.75	Intermediate Similarity	NPC604330
0.75	Intermediate Similarity	NPC608300
0.75	Intermediate Similarity	NPC611200
0.75	Intermediate Similarity	NPC611571
0.74	Intermediate Similarity	NPC20339
0.7308	Intermediate Similarity	NPC239517
0.7292	Intermediate Similarity	NPC473649
0.7292	Intermediate Similarity	NPC473156
0.7292	Intermediate Similarity	NPC154097
0.7292	Intermediate Similarity	NPC163093
0.7292	Intermediate Similarity	NPC159750
0.7292	Intermediate Similarity	NPC73248
0.7292	Intermediate Similarity	NPC282815
0.7292	Intermediate Similarity	NPC470401
0.7292	Intermediate Similarity	NPC600956
0.7292	Intermediate Similarity	NPC610454
0.7255	Intermediate Similarity	NPC231096
0.7255	Intermediate Similarity	NPC475581
0.7255	Intermediate Similarity	NPC62118
0.7255	Intermediate Similarity	NPC132496
0.7255	Intermediate Similarity	NPC107717
0.7255	Intermediate Similarity	NPC488252
0.72	Intermediate Similarity	NPC309211
0.72	Intermediate Similarity	NPC329838
0.72	Intermediate Similarity	NPC477010
0.717	Intermediate Similarity	NPC91067
0.7143	Intermediate Similarity	NPC473671
0.7143	Intermediate Similarity	NPC475268
0.7143	Intermediate Similarity	NPC470400
0.7143	Intermediate Similarity	NPC77871
0.7143	Intermediate Similarity	NPC9678
0.7143	Intermediate Similarity	NPC319036
0.7143	Intermediate Similarity	NPC604764
0.7143	Intermediate Similarity	NPC605867
0.7115	Intermediate Similarity	NPC233551
0.7115	Intermediate Similarity	NPC40376
0.7115	Intermediate Similarity	NPC21208
0.7021	Intermediate Similarity	NPC329829
0.7	Intermediate Similarity	NPC132940
0.6923	Remote Similarity	NPC258068
0.6923	Remote Similarity	NPC476583
0.6923	Remote Similarity	NPC606740
0.6923	Remote Similarity	NPC608614
0.6909	Remote Similarity	NPC473663
0.6909	Remote Similarity	NPC473723
0.6909	Remote Similarity	NPC475173
0.6863	Remote Similarity	NPC20533
0.6852	Remote Similarity	NPC480081
0.68	Remote Similarity	NPC480079
0.6792	Remote Similarity	NPC477014
0.6792	Remote Similarity	NPC477013
0.6667	Remote Similarity	NPC25764
0.6667	Remote Similarity	NPC235809
0.6667	Remote Similarity	NPC39279
0.6667	Remote Similarity	NPC39167
0.6667	Remote Similarity	NPC292809
0.6667	Remote Similarity	NPC202055
0.6667	Remote Similarity	NPC606804
0.6667	Remote Similarity	NPC607425
0.6667	Remote Similarity	NPC608574
0.66	Remote Similarity	NPC488246
0.66	Remote Similarity	NPC144415
0.66	Remote Similarity	NPC480080
0.66	Remote Similarity	NPC607439
0.66	Remote Similarity	NPC608157
0.6481	Remote Similarity	NPC89001
0.6471	Remote Similarity	NPC241360
0.6471	Remote Similarity	NPC293136
0.6415	Remote Similarity	NPC473707
0.6379	Remote Similarity	NPC482766
0.6379	Remote Similarity	NPC279267
0.6346	Remote Similarity	NPC473904
0.6296	Remote Similarity	NPC120398
0.6296	Remote Similarity	NPC471567
0.6275	Remote Similarity	NPC600524
0.6275	Remote Similarity	NPC608355
0.625	Remote Similarity	NPC280612
0.6154	Remote Similarity	NPC219652
0.6154	Remote Similarity	NPC473840
0.6111	Remote Similarity	NPC11456
0.6111	Remote Similarity	NPC477012
0.6102	Remote Similarity	NPC477017
0.6102	Remote Similarity	NPC477016
0.6038	Remote Similarity	NPC65930
0.5926	Remote Similarity	NPC485250
0.5926	Remote Similarity	NPC605396
0.5849	Remote Similarity	NPC25703
0.5818	Remote Similarity	NPC139418
0.5714	Remote Similarity	NPC473995
0.5714	Remote Similarity	NPC488244
0.566	Remote Similarity	NPC482767
0.566	Remote Similarity	NPC475260
0.566	Remote Similarity	NPC488621
0.566	Remote Similarity	NPC473775
0.566	Remote Similarity	NPC488622
0.5636	Remote Similarity	NPC329615
0.5593	Remote Similarity	NPC477015

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC603931 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6196
0.1-0.2	2879
0.2-0.3	74
0.3-0.4	1
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

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