NPASS Compound

Natural Product: NPC600116

Natural Product ID	NPC600116
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ZLSYCIYRYZUJCZ-MTXMLOAPSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL4865285
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 113120 0 0 0 0 0 0 0 0999 V2000 -10.0523 1.9114 -1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2694 2.5989 -0.6629 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6990 2.1485 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0319 0.8649 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9503 0.4415 0.1775 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9898 -0.5463 0.7607 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5452 -1.9430 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7846 -0.3602 -0.1134 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9779 1.0140 -0.7238 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6625 1.7709 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 0.6251 -0.3827 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3636 0.7997 0.0716 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6194 1.9462 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 1.7735 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 0.6537 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 0.6283 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 -0.4335 -0.8447 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1699 -1.4169 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -1.5994 -0.5299 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5449 -2.8905 -1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 -3.2408 -1.5101 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6874 -4.6344 -2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7728 -4.5903 -3.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 -3.2958 -0.3571 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9477 -2.7018 -0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 -2.6531 0.9045 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4937 -3.4948 1.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 -1.3689 0.5443 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4454 -0.4347 0.1876 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 0.6227 1.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1258 1.7664 0.4674 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 2.3374 -0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8301 3.3132 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0252 3.0504 0.9538 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1085 3.7457 0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4417 2.0115 1.9627 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1324 2.3992 3.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9188 0.6382 1.6439 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9333 -0.0861 2.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -1.1325 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -1.7067 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 -0.6152 0.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2536 -0.8161 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -0.5286 -0.2846 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5433 -1.6986 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 -1.4586 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 -0.2343 0.6426 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7330 0.5272 1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1002 1.5953 -0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8065 2.5011 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3441 1.7530 -2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4609 0.9337 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8249 2.5903 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5287 3.6896 -0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5435 2.9529 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7954 1.9488 0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7402 0.0238 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5752 1.0193 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3585 0.0017 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8077 -0.4448 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6224 -1.9697 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4357 -2.2298 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9655 -2.6550 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6813 -1.1524 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0901 0.9158 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 2.3737 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 2.4216 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7791 0.0486 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 0.9049 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 2.0047 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 2.8721 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 2.6600 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3703 1.5950 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.4576 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1463 0.0055 -1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 -0.8876 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1554 -2.5875 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 -5.3111 -1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6737 -4.9665 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 -4.0066 -3.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9794 -4.3450 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 -3.1389 -1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 -2.3392 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -4.4290 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 -1.0772 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 0.4483 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9001 1.5427 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 2.7116 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6772 3.9601 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 3.8693 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3063 3.7326 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9210 3.3233 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5669 1.9542 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8614 2.1493 3.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6167 0.1034 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8225 -0.3896 3.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -0.3787 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 -1.9718 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -2.4093 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -2.2417 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 -1.6067 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 0.1547 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 -1.1372 2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -0.4754 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 -2.4693 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 -2.2379 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 -1.4785 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 -2.3417 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6101 1.2046 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9725 -0.2135 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 1.1229 2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6529 2.1452 -1.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2886 3.4925 -0.8778 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 6 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 14 15 2 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 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 17 40 1 0 40 41 1 0 41 42 1 0 42 43 1 1 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 1 9 49 1 0 49 50 1 0 50 2 1 0 49 5 1 0 47 8 1 0 47 11 1 0 44 12 1 0 42 15 1 0 28 19 1 0 38 30 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 1 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 6 6 60 1 1 7 61 1 0 7 62 1 0 7 63 1 0 8 64 1 6 9 65 1 6 10 66 1 0 10 67 1 0 11 68 1 6 12 69 1 1 13 70 1 0 13 71 1 0 14 72 1 0 16 73 1 0 16 74 1 0 17 75 1 6 19 76 1 6 21 77 1 6 22 78 1 0 22 79 1 0 23 80 1 0 24 81 1 1 25 82 1 0 26 83 1 1 27 84 1 0 28 85 1 1 30 86 1 1 32 87 1 6 33 88 1 0 33 89 1 0 33 90 1 0 34 91 1 1 35 92 1 0 36 93 1 1 37 94 1 0 38 95 1 6 39 96 1 0 40 97 1 0 40 98 1 0 41 99 1 0 41100 1 0 43101 1 0 43102 1 0 43103 1 0 44104 1 6 45105 1 0 45106 1 0 46107 1 0 46108 1 0 48109 1 0 48110 1 0 48111 1 0 50112 1 0 50113 1 0 M END

Standard InCHIKey	ZLSYCIYRYZUJCZ-MTXMLOAPSA-N
Standard InCHI	InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/t18-,19+,20-,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-/m0/s1
SMILES	C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	705.45	Volume:	710.911 ? Van der Waals volume.
Dense:	0.992	LogP:	2.674 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.437 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.747 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	5.0	Rigid Bonds:	41.0
TPSA:	161.54 ? Topological Polar Surface Area.	H-Bond Acceptor:	11.0
H-Bond Donor:	6.0	Rings:	8.0
Heavy Atoms:	11.0

MedChem Properties

QED Drug-Likeness Score:	0.233	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.778	Fsp³:	0.949
MCE-18:	143.605 ? 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:	0.839	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.009 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.009	Promiscuous compounds:	0.003

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.907	MDCK Permeability:	-5.076
Pgp-inhibitor:	0.0	Pgp-substrate:	0.981
PAMPA:	0.922 ? 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%):	0.006	30% Bioavailability (F30%):	0.802
50% Bioavailability (F50%):	0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.667	MRP1:	0.343
Plasma Protein Binding (PPB):	69.297%	Volume Distribution (VD):	-0.254
Fu:	26.621% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.998
OATP1B3 inhibitor:	0.947	BCRP inhibitor:	0.077
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.953	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.019
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.353
HLM stability:	0.422 ? 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):

1.332

Half-life (T1/2):

2.19

ADMET: Toxicity

hERG Blockers:	0.07	hERG Blockers (10um):	0.201
Human Hepatotoxicity (H-HT):	0.44	Drug-induced Liver Injury (DILI):	0.836
AMES Toxicity:	0.767	Rat Oral Acute Toxicity:	0.013
Maximum Recommended Daily Dose:	0.042	Skin Sensitization:	0.999
Carcinogencity:	0.25	Eye Corrosion:	0.0
Eye Irritation:	0.006	Respiratory Toxicity:	0.036
Drug-induced Neurotoxicity:	0.002	Ototoxicity:	0.984
Hematotoxicity:	0.349	Drug-induced Nephrotoxicity:	0.669
Genotoxicity:	0.007	RPMI-8226 Immunitoxicity:	0.152
A549 Cytotoxicity:	0.808	Hek293 Cytotoxicity:	0.688
BCF:	2.236 ? 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:	3.657 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.688 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.275 ? 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
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)89267-5]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12882150]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15666542]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	trunk bark	n.a.	PMID[556731]
NPO20069	Solanum stenotomum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO57893	Solanum ajanhuiri	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO61484	Solanum commersonii	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO47206	Solanum tuberosum L.	Genus	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO57094	Solanum chenopodioides Lam.	Genus	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO57175	Solanaceae	Family	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17421	Solanum crispum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25843	Solanum chacoense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Tubers	n.a.		Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Tuber	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO25843	Solanum chacoense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO25843	Solanum chacoense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25843	Solanum chacoense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17421	Solanum crispum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20069	Solanum stenotomum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4359	Solanum tuberosum	Species	Solanaceae	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
Activity	4
IC50	4
Inhibition	2

Activity Type	# Activity
Individual protein	2
Cell line	6
Unchecked	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1099	Individual protein	Smoothened homolog	Homo sapiens	Activity	=	45.14	%	PMID[33910157]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1184	Cell line	Daoy	Homo sapiens	Activity	=	13.0	%	PMID[33910157]
NPT1184	Cell line	Daoy	Homo sapiens	Inhibition	n.a.	n.a.	%	PMID[33910157]
NPT1184	Cell line	Daoy	Homo sapiens	IC50	=	5350.0	nM	PMID[33910157]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	720.0	nM	PMID[33910157]

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

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 NPC600116 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	22049
0.1-0.2	24198
0.2-0.3	2887
0.3-0.4	600
0.4-0.5	88
0.5-0.6	25
0.6-0.7	4
0.7-0.8	0
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8387	Intermediate Similarity	NPC265275
0.8211	Intermediate Similarity	NPC48886
0.8211	Intermediate Similarity	NPC94881
0.6	Remote Similarity	NPC305423
0.6	Remote Similarity	NPC113044
0.6	Remote Similarity	NPC283829
0.6	Remote Similarity	NPC161676
0.5888	Remote Similarity	NPC98696
0.5849	Remote Similarity	NPC470748
0.5741	Remote Similarity	NPC486388
0.5667	Remote Similarity	NPC91604
0.566	Remote Similarity	NPC306991
0.5514	Remote Similarity	NPC94272
0.5455	Remote Similarity	NPC40440
0.5398	Remote Similarity	NPC475182
0.5327	Remote Similarity	NPC600456
0.5294	Remote Similarity	NPC165439
0.5221	Remote Similarity	NPC477809
0.5214	Remote Similarity	NPC13193
0.5192	Remote Similarity	NPC272015
0.5179	Remote Similarity	NPC197231
0.513	Remote Similarity	NPC480555
0.513	Remote Similarity	NPC150372
0.5102	Remote Similarity	NPC282669
0.5089	Remote Similarity	NPC19888
0.5086	Remote Similarity	NPC73243
0.5086	Remote Similarity	NPC244086
0.5086	Remote Similarity	NPC84956
0.5052	Remote Similarity	NPC22140
0.5052	Remote Similarity	NPC243728
0.5052	Remote Similarity	NPC158088
0.5049	Remote Similarity	NPC486114

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC600116 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6837
0.1-0.2	2228
0.2-0.3	75
0.3-0.4	8
0.4-0.5	2
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