NPASS Compound

Natural Product: NPC294686

Natural Product ID	NPC294686
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ZGVRGXGXZKITGK-OVTRSHBNSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL509505
PubChem CID	21603431
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

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 117124 0 0 0 0 0 0 0 0999 V2000 7.0937 -6.1570 2.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2229 -5.1505 2.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 -4.4227 1.4358 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8435 -3.4093 1.7503 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 -2.6366 0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4058 -1.7647 0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 -2.0718 0.3203 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6605 -1.0205 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 0.2040 0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6579 1.1651 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 0.6687 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 0.6367 -0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1513 -0.3691 0.7237 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2089 -0.0559 1.2474 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7553 -1.1438 2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -2.3691 1.3829 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7915 -3.2199 2.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 1.1965 2.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -0.6364 1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 -0.7194 1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9096 0.3754 0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9844 0.1875 -0.7042 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6768 0.9860 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0609 0.3172 -1.6521 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2418 0.2263 -0.1521 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1893 1.3829 0.0898 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9909 1.3509 -1.2131 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0612 1.0434 -2.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5378 2.7236 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8608 2.9961 -0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8701 1.9101 -1.1989 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1436 0.7435 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9984 0.4224 -1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6065 1.5611 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0370 1.0555 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 1.6854 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -2.0282 -0.0677 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3114 -3.2535 -0.6561 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8217 -4.0289 0.5088 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8124 -3.2792 1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2536 -2.9085 -1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -1.2262 -1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7282 0.0463 -1.0824 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6397 0.9230 -0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 2.1444 -0.3658 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9691 3.1426 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 4.3800 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2661 2.6784 -1.1546 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2618 2.0268 -2.5192 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4410 0.5274 -2.2813 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8124 0.3194 -2.1048 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 2.2775 -3.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4504 2.2547 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 -6.1802 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 -5.6423 3.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6543 -4.4479 3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1037 -5.1865 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9878 -3.3921 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 -2.9997 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 -1.4767 -1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -0.7365 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 0.7420 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 2.1659 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4159 1.2197 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 -0.2875 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 1.4084 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 1.6673 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -1.3460 0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -1.4400 2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -0.7306 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -2.9458 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 -3.5000 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 0.9699 3.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 1.7160 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 1.9417 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 0.0336 2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -1.6644 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -0.5805 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7335 -1.6868 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 -0.8730 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 2.0587 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 0.8441 -2.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 -0.6859 -2.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7589 -0.7186 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6973 2.3575 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6059 2.8769 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8188 3.4839 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2601 3.9300 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7770 3.2234 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6358 2.2399 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8007 -0.1591 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9632 0.9601 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9947 1.9095 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8108 0.4770 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5483 2.1410 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2662 1.9265 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5186 0.3027 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9811 0.5608 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 1.6213 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 2.5289 0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 1.8437 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2318 -1.5372 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 -3.8560 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3457 -4.9318 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2603 -3.7845 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7952 -2.7378 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 0.1842 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3431 2.0310 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 2.8299 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7995 3.3105 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 4.5011 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 3.7781 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 2.3585 -3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 0.0411 -3.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9853 -0.1929 -1.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 3.0041 -3.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 2.8441 -0.7940 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 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 1 13 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 31 34 1 0 26 35 1 0 21 36 1 1 5 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 38 41 1 0 37 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 48 53 1 0 39 3 1 0 50 43 1 0 16 7 1 0 25 21 1 0 33 27 1 0 14 9 1 0 28 24 1 0 22 12 1 0 1 54 1 0 2 55 1 0 2 56 1 0 3 57 1 6 5 58 1 6 7 59 1 6 8 60 1 0 8 61 1 0 9 62 1 1 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 1 13 68 1 6 15 69 1 0 15 70 1 0 16 71 1 6 17 72 1 0 18 73 1 0 18 74 1 0 18 75 1 0 19 76 1 0 19 77 1 0 20 78 1 0 20 79 1 0 22 80 1 6 23 81 1 0 23 82 1 0 24 83 1 6 25 84 1 6 26 85 1 1 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 6 32 91 1 0 32 92 1 0 34 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 36101 1 0 37102 1 1 38103 1 6 39104 1 6 40105 1 0 41106 1 0 43107 1 1 45108 1 1 46109 1 0 46110 1 0 47111 1 0 48112 1 6 49113 1 6 50114 1 6 51115 1 0 52116 1 0 53117 1 0 M END

Standard InCHIKey	ZGVRGXGXZKITGK-OVTRSHBNSA-N
Standard InCHI	InChI=1S/C39H64O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h17-36,40-47H,5-16H2,1-4H3/t17-,18-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
SMILES	OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	756.43	Volume:	737.711 ? Van der Waals volume.
Dense:	1.025	LogP:	2.422 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.182 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.929 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	6.0	Rigid Bonds:	42.0
TPSA:	217.22 ? Topological Polar Surface Area.	H-Bond Acceptor:	14.0
H-Bond Donor:	8.0	Rings:	8.0
Heavy Atoms:	14.0

MedChem Properties

QED Drug-Likeness Score:	0.173	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.33	Fsp³:	1.0
MCE-18:	203.846 ? 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:	0.687	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.03 ? 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:	0.26	Promiscuous compounds:	0.033

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.046	MDCK Permeability:	-5.105
Pgp-inhibitor:	0.0	Pgp-substrate:	0.576
PAMPA:	0.994 ? 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):	0.013
20% Bioavailability (F20%):	0.897	30% Bioavailability (F30%):	0.999
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	MRP1:	0.213
Plasma Protein Binding (PPB):	55.754%	Volume Distribution (VD):	-0.446
Fu:	36.341% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.063
BSEP inhibitor:	0.009

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.001
CYP3A4-inhibitor:	0.988	CYP3A4-substrate:	0.994
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.307
HLM stability:	0.0 ? 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):

0.72

Half-life (T1/2):

2.558

ADMET: Toxicity

hERG Blockers:	0.015	hERG Blockers (10um):	0.061
Human Hepatotoxicity (H-HT):	0.74	Drug-induced Liver Injury (DILI):	0.964
AMES Toxicity:	0.894	Rat Oral Acute Toxicity:	0.016
Maximum Recommended Daily Dose:	0.039	Skin Sensitization:	1.0
Carcinogencity:	0.362	Eye Corrosion:	0.0
Eye Irritation:	0.01	Respiratory Toxicity:	0.005
Drug-induced Neurotoxicity:	0.006	Ototoxicity:	0.994
Hematotoxicity:	0.454	Drug-induced Nephrotoxicity:	0.897
Genotoxicity:	0.004	RPMI-8226 Immunitoxicity:	0.222
A549 Cytotoxicity:	0.921	Hek293 Cytotoxicity:	0.827
BCF:	1.495 ? 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:	3.3 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.408 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.814 ? 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
NPO1943	Yucca schidigera	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757713]
NPO1943	Yucca schidigera	Species	Asparagaceae	Eukaryota	bark	n.a.	n.a.	PMID[15165156]
NPO1943	Yucca schidigera	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1943	Yucca schidigera	Species	Asparagaceae	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
MIC	6

Activity Type	# Activity
Organism	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
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	>	100.0	ug.mL-1	PMID[14695798]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	100.0	ug.mL-1	PMID[19487447]
NPT5427	Organism	Hanseniaspora uvarum	Hanseniaspora uvarum	MIC	>	100.0	ug.mL-1	PMID[20038159]
NPT772	Organism	Pichia anomala	Wickerhamomyces anomalus	MIC	>	100.0	ug.mL-1	PMID[20585134]
NPT5426	Organism	Debaryomyces hansenii	Debaryomyces hansenii	MIC	>	100.0	ug.mL-1	PMID[11325222]
NPT5425	Organism	Pichia nakazawae	Pichia nakazawae	MIC	=	100.0	ug.mL-1	PMID[17531354]

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 NPC294686 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	26733
0.1-0.2	19745
0.2-0.3	2765
0.3-0.4	417
0.4-0.5	87
0.5-0.6	71
0.6-0.7	26
0.7-0.8	0
0.8-0.85	6
0.85-0.9	1
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9487	High Similarity	NPC222731
0.8554	High Similarity	NPC54619
0.8171	Intermediate Similarity	NPC297348
0.8171	Intermediate Similarity	NPC249204
0.8171	Intermediate Similarity	NPC48339
0.8171	Intermediate Similarity	NPC141769
0.8171	Intermediate Similarity	NPC477547
0.8161	Intermediate Similarity	NPC195297
0.7765	Intermediate Similarity	NPC477451
0.7528	Intermediate Similarity	NPC107962
0.75	Intermediate Similarity	NPC473601
0.7303	Intermediate Similarity	NPC211354
0.6869	Remote Similarity	NPC115165
0.6702	Remote Similarity	NPC6295
0.6699	Remote Similarity	NPC83137
0.6667	Remote Similarity	NPC234352
0.663	Remote Similarity	NPC206003
0.663	Remote Similarity	NPC473610
0.6562	Remote Similarity	NPC113044
0.6562	Remote Similarity	NPC283829
0.6562	Remote Similarity	NPC160426
0.6562	Remote Similarity	NPC161676
0.6556	Remote Similarity	NPC325828
0.65	Remote Similarity	NPC151134
0.6477	Remote Similarity	NPC24960
0.6383	Remote Similarity	NPC19400
0.63	Remote Similarity	NPC92890
0.63	Remote Similarity	NPC477809
0.6289	Remote Similarity	NPC141433
0.625	Remote Similarity	NPC475625
0.6226	Remote Similarity	NPC470862
0.6211	Remote Similarity	NPC107188
0.619	Remote Similarity	NPC232611
0.6176	Remote Similarity	NPC128572
0.6162	Remote Similarity	NPC475351
0.6154	Remote Similarity	NPC485594
0.6136	Remote Similarity	NPC277715
0.6105	Remote Similarity	NPC121453
0.5962	Remote Similarity	NPC184617
0.5943	Remote Similarity	NPC473518
0.5914	Remote Similarity	NPC181845
0.5882	Remote Similarity	NPC475643
0.5876	Remote Similarity	NPC306131
0.5876	Remote Similarity	NPC200802
0.5859	Remote Similarity	NPC485595
0.5851	Remote Similarity	NPC177834
0.5833	Remote Similarity	NPC474399
0.5824	Remote Similarity	NPC473774
0.5824	Remote Similarity	NPC481419
0.5824	Remote Similarity	NPC481417
0.581	Remote Similarity	NPC97700
0.581	Remote Similarity	NPC30856
0.5714	Remote Similarity	NPC480555
0.5714	Remote Similarity	NPC150372
0.57	Remote Similarity	NPC125324
0.567	Remote Similarity	NPC250393
0.5667	Remote Similarity	NPC481190
0.5648	Remote Similarity	NPC32361
0.5625	Remote Similarity	NPC291203
0.5625	Remote Similarity	NPC217205
0.562	Remote Similarity	NPC330026
0.5619	Remote Similarity	NPC471464
0.5586	Remote Similarity	NPC132080
0.5575	Remote Similarity	NPC470867
0.5495	Remote Similarity	NPC144790
0.5495	Remote Similarity	NPC149400
0.5488	Remote Similarity	NPC227260
0.5484	Remote Similarity	NPC481420
0.5484	Remote Similarity	NPC481421
0.5472	Remote Similarity	NPC300557
0.5446	Remote Similarity	NPC480553
0.5429	Remote Similarity	NPC470433
0.5429	Remote Similarity	NPC46190
0.5429	Remote Similarity	NPC171073
0.534	Remote Similarity	NPC70204
0.5327	Remote Similarity	NPC51172
0.5327	Remote Similarity	NPC49032
0.5315	Remote Similarity	NPC232037
0.5301	Remote Similarity	NPC248944
0.5301	Remote Similarity	NPC7479
0.5301	Remote Similarity	NPC257296
0.53	Remote Similarity	NPC128123
0.5288	Remote Similarity	NPC14704
0.5283	Remote Similarity	NPC602423
0.5268	Remote Similarity	NPC480554
0.5268	Remote Similarity	NPC470864
0.5263	Remote Similarity	NPC31896
0.5225	Remote Similarity	NPC116756
0.5182	Remote Similarity	NPC475319
0.5158	Remote Similarity	NPC481418
0.5156	Remote Similarity	NPC329820
0.5152	Remote Similarity	NPC131693
0.5152	Remote Similarity	NPC475436
0.5143	Remote Similarity	NPC305423
0.5135	Remote Similarity	NPC269297
0.5135	Remote Similarity	NPC222202
0.5096	Remote Similarity	NPC470432
0.5096	Remote Similarity	NPC230507
0.5089	Remote Similarity	NPC475333
0.5089	Remote Similarity	NPC470861
0.5089	Remote Similarity	NPC13193
0.5089	Remote Similarity	NPC224098
0.5089	Remote Similarity	NPC208383
0.5083	Remote Similarity	NPC210569
0.5045	Remote Similarity	NPC51520
0.5045	Remote Similarity	NPC303069
0.5044	Remote Similarity	NPC194207
0.5044	Remote Similarity	NPC22779
0.5043	Remote Similarity	NPC470866

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC294686 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7630
0.1-0.2	1439
0.2-0.3	71
0.3-0.4	6
0.4-0.5	1
0.5-0.6	2
0.6-0.7	1
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
0.6556	Remote Similarity	NPD8171	Phase 2
0.57	Remote Similarity	NPD8170	Phase 2
0.5301	Remote Similarity	NPD6928	Phase 2

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