NPASS Compound

Natural Product: NPC16712

Natural Product ID	NPC16712
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	DDDMOKRUFAPSQY-HRIIJUAJSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101675600
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene 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 2D 205215 0 0 0 0 0 0 0 0999 V2000 9.0481 14.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 14.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 14.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 13.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 12.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 11.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 12.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 10.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6595 9.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 8.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 8.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 8.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 7.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 6.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 6.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 8.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5586 9.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 6.8515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 5.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 3.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 0.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9095 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 1.4772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 2.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 -9.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 -10.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -10.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -11.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -12.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -13.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6595 -14.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -13.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2181 -13.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3672 -13.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4786 -11.5347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 -12.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -13.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3195 -14.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -13.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -14.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -16.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 -16.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -17.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 -18.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -15.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -17.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -15.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 -13.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -13.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9091 -12.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 -11.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -12.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -13.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -15.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -16.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7977 -14.4891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8772 -13.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 -10.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -10.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -0.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2981 1.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 12.4040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 15.1803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 16.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5481 14.3324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 15.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0481 12.8324 0.0000 H 0 0 0 0 0 0 0 0 0 0 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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 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 14 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 25 27 1 0 27 28 1 0 28 29 2 0 30 28 1 1 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 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 0 47 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 1 53 55 1 0 55 56 1 6 55 57 1 0 57 58 1 0 46 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 2 0 65 67 1 0 64 68 1 0 63 69 1 0 62 70 1 0 61 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 76 79 1 0 75 80 1 0 74 81 1 0 73 82 1 0 82 83 1 0 83 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 87 90 1 0 86 91 1 0 85 92 1 0 84 93 1 0 24 94 1 0 23 95 1 0 22 96 1 0 5 97 1 0 4 98 1 0 3 99 1 0 7 2 1 0 16 9 1 0 26 21 1 0 58 30 1 0 68 60 1 0 79 72 1 0 90 83 1 0 37 30 1 0 55 38 1 0 53 41 1 0 50 42 1 0 1100 1 0 1101 1 0 1102 1 0 2103 1 1 3104 1 6 4105 1 1 5106 1 1 6107 1 6 9108 1 6 10109 1 1 11110 1 0 11111 1 0 12112 1 0 14113 1 1 15114 1 6 16115 1 1 17116 1 0 18117 1 0 20118 1 0 20119 1 0 21120 1 1 22121 1 6 23122 1 1 24123 1 6 25124 1 1 31125 1 0 31126 1 0 32127 1 0 32128 1 0 34129 1 0 34130 1 0 34131 1 0 35132 1 0 35133 1 0 35134 1 0 36135 1 0 36136 1 0 37137 1 1 39138 1 0 40139 1 0 40140 1 0 41141 1 6 43142 1 0 43143 1 0 43144 1 0 44145 1 0 44146 1 0 45147 1 0 45148 1 0 46149 1 6 48150 1 0 48151 1 0 48152 1 0 49153 1 0 49154 1 0 49155 1 0 50156 1 6 51157 1 0 51158 1 0 52159 1 0 52160 1 0 54161 1 0 54162 1 0 54163 1 0 56164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 60171 1 6 61172 1 1 62173 1 6 63174 1 1 64175 1 6 67176 1 0 69177 1 0 70178 1 0 72179 1 6 73180 1 1 74181 1 6 75182 1 6 76183 1 6 77184 1 0 77185 1 0 78186 1 0 80187 1 0 81188 1 0 83189 1 6 84190 1 1 85191 1 6 86192 1 1 87193 1 6 88194 1 0 88195 1 0 89196 1 0 91197 1 0 92198 1 0 93199 1 0 94200 1 0 95201 1 0 96202 1 0 97203 1 0 98204 1 0 99205 1 0 M END

Standard InCHIKey	DDDMOKRUFAPSQY-HRIIJUAJSA-N
Standard InCHI	InChI=1S/C66H106O33/c1-24-34(70)38(74)45(81)55(89-24)95-49-29(22-69)92-54(48(84)44(49)80)88-23-30-37(73)40(76)47(83)57(93-30)99-60(87)66-17-15-61(2,3)19-26(66)25-9-10-32-63(6)13-12-33(62(4,5)31(63)11-14-65(32,8)64(25,7)16-18-66)94-59-52(43(79)42(78)50(96-59)53(85)86)98-58-51(41(77)36(72)28(21-68)91-58)97-56-46(82)39(75)35(71)27(20-67)90-56/h9,24,26-52,54-59,67-84H,10-23H2,1-8H3,(H,85,86)/t24-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52+,54+,55-,56-,57-,58-,59+,63-,64+,65+,66-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1426.66	Volume:	1338.139 ? Van der Waals volume.
Dense:	1.066	LogP:	-0.696 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.679 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.094 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	18.0	Rigid Bonds:	64.0
TPSA:	529.27 ? Topological Polar Surface Area.	H-Bond Acceptor:	33.0
H-Bond Donor:	19.0	Rings:	11.0
Heavy Atoms:	33.0

MedChem Properties

QED Drug-Likeness Score:	0.037	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.776	Fsp³:	0.939
MCE-18:	244.75 ? 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:	0.735	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.004 ? 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:	0.426	Promiscuous compounds:	0.143

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.111	MDCK Permeability:	-4.999
Pgp-inhibitor:	0.0	Pgp-substrate:	0.634
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	0.993	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.034
Plasma Protein Binding (PPB):	56.331%	Volume Distribution (VD):	-0.276
Fu:	22.116% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

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:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.013
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):

-1.652

Half-life (T1/2):

5.585

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.811	Drug-induced Liver Injury (DILI):	0.998
AMES Toxicity:	0.99	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.004	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.794	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.533	RPMI-8226 Immunitoxicity:	0.35
A549 Cytotoxicity:	0.953	Hek293 Cytotoxicity:	0.133
BCF:	0.82 ? 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:	3.405 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.008 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.825 ? 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]
NPO6003	Halorosellinia oceanica	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11454459]
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]
NPO10814	Ilex latifolia	Species	Aquifoliaceae	Eukaryota	n.a.	stem	n.a.	PMID[16252920]
NPO12610	Diospyros dendo	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16441080]
NPO3029	Daedalea dickinsii	Species	Coriolaceae	Eukaryota	n.a.	mycelium	n.a.	PMID[17986791]
NPO17954	Narcissus tazetta	Species	Amaryllidaceae	Eukaryota	n.a.	Turkey	n.a.	PMID[19299148]
NPO6003	Halorosellinia oceanica	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO6003	Halorosellinia oceanica	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21265556]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	trunk bark	n.a.	PMID[556731]
NPO13061	Balanocarpus zeylanicus	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17954	Narcissus tazetta	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5200	Diphylleia grayi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3029	Daedalea dickinsii	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10814	Ilex latifolia	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12781	Schefflera heptaphylla	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6003	Halorosellinia oceanica	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12610	Diospyros dendo	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29219	Primula veris	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10670	Bidens frondosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Fruit	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	Tuber	n.a.	n.a.	Database[FooDB]
NPO22136	Hedysarum alpinum	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Tubers	n.a.		Database[FooDB]
NPO29219	Primula veris	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10814	Ilex latifolia	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17954	Narcissus tazetta	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5200	Diphylleia grayi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO5200	Diphylleia grayi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17954	Narcissus tazetta	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10814	Ilex latifolia	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29219	Primula veris	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5200	Diphylleia grayi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12019	Orontium japonicum	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5200	Diphylleia grayi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12781	Schefflera heptaphylla	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15495	Narcissus cantabricus	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29219	Primula veris	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3568	Myristica dactyloides	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14426	Halictus sexcinctus	Species	Halictidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10670	Bidens frondosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15944	Primnoa resedaeformis	Species	Primnoidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22136	Hedysarum alpinum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10814	Ilex latifolia	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12836	Mentha javanica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13061	Balanocarpus zeylanicus	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO1349	Zanthoxylum zanthoxyloides	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6003	Halorosellinia oceanica	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17954	Narcissus tazetta	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12610	Diospyros dendo	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3029	Daedalea dickinsii	Species	Coriolaceae	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

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

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 NPC16712 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	24049
0.1-0.2	21871
0.2-0.3	2639
0.3-0.4	648
0.4-0.5	378
0.5-0.6	102
0.6-0.7	67
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9554	High Similarity	NPC258617
0.8051	Intermediate Similarity	NPC135904
0.7857	Intermediate Similarity	NPC251768
0.7797	Intermediate Similarity	NPC60557
0.7797	Intermediate Similarity	NPC67857
0.76	Intermediate Similarity	NPC43550
0.7541	Intermediate Similarity	NPC470218
0.754	Intermediate Similarity	NPC305981
0.7521	Intermediate Similarity	NPC301449
0.7521	Intermediate Similarity	NPC601290
0.748	Intermediate Similarity	NPC261506
0.748	Intermediate Similarity	NPC4328
0.7458	Intermediate Similarity	NPC295823
0.7458	Intermediate Similarity	NPC174720
0.7458	Intermediate Similarity	NPC475467
0.7398	Intermediate Similarity	NPC475160
0.7398	Intermediate Similarity	NPC473714
0.7381	Intermediate Similarity	NPC41061
0.7381	Intermediate Similarity	NPC227551
0.7308	Intermediate Similarity	NPC250247
0.7213	Intermediate Similarity	NPC76972
0.7213	Intermediate Similarity	NPC469782
0.7213	Intermediate Similarity	NPC204414
0.7132	Intermediate Similarity	NPC236638
0.7132	Intermediate Similarity	NPC294453
0.712	Intermediate Similarity	NPC100639
0.7087	Intermediate Similarity	NPC476068
0.7069	Intermediate Similarity	NPC192791
0.7054	Intermediate Similarity	NPC65105
0.7034	Intermediate Similarity	NPC63159
0.7008	Intermediate Similarity	NPC481080
0.6991	Remote Similarity	NPC48499
0.6947	Remote Similarity	NPC298034
0.6947	Remote Similarity	NPC71065
0.6929	Remote Similarity	NPC488560
0.6891	Remote Similarity	NPC148417
0.6891	Remote Similarity	NPC475591
0.6891	Remote Similarity	NPC236870
0.6885	Remote Similarity	NPC241909
0.6864	Remote Similarity	NPC104071
0.6838	Remote Similarity	NPC469946
0.6829	Remote Similarity	NPC187290
0.6825	Remote Similarity	NPC165204
0.6807	Remote Similarity	NPC102439
0.6803	Remote Similarity	NPC481079
0.678	Remote Similarity	NPC112352
0.6772	Remote Similarity	NPC155410
0.6752	Remote Similarity	NPC157868
0.6746	Remote Similarity	NPC79643
0.6721	Remote Similarity	NPC114484
0.6639	Remote Similarity	NPC64715
0.6617	Remote Similarity	NPC202828
0.6617	Remote Similarity	NPC119592
0.6614	Remote Similarity	NPC192600
0.6565	Remote Similarity	NPC57484
0.6529	Remote Similarity	NPC46665
0.6512	Remote Similarity	NPC123199
0.6471	Remote Similarity	NPC220160
0.6452	Remote Similarity	NPC114692
0.6452	Remote Similarity	NPC281148
0.6423	Remote Similarity	NPC222580
0.6423	Remote Similarity	NPC131469
0.6406	Remote Similarity	NPC475287
0.6405	Remote Similarity	NPC469778
0.6393	Remote Similarity	NPC40775
0.6393	Remote Similarity	NPC159309
0.6393	Remote Similarity	NPC86222
0.6371	Remote Similarity	NPC95437
0.637	Remote Similarity	NPC136768
0.637	Remote Similarity	NPC481081
0.6349	Remote Similarity	NPC120116
0.632	Remote Similarity	NPC236657
0.6303	Remote Similarity	NPC235405
0.629	Remote Similarity	NPC297263
0.6279	Remote Similarity	NPC313110
0.6269	Remote Similarity	NPC110633
0.626	Remote Similarity	NPC480475
0.625	Remote Similarity	NPC249848
0.625	Remote Similarity	NPC107966
0.621	Remote Similarity	NPC235438
0.6198	Remote Similarity	NPC473884
0.6172	Remote Similarity	NPC31838
0.6159	Remote Similarity	NPC70809
0.6103	Remote Similarity	NPC475514
0.6098	Remote Similarity	NPC242840
0.608	Remote Similarity	NPC118440
0.6074	Remote Similarity	NPC484061
0.6074	Remote Similarity	NPC484062
0.6066	Remote Similarity	NPC295371
0.6058	Remote Similarity	NPC293330
0.605	Remote Similarity	NPC29069
0.6048	Remote Similarity	NPC30735
0.6047	Remote Similarity	NPC481078
0.6045	Remote Similarity	NPC47995
0.6039	Remote Similarity	NPC469776
0.6025	Remote Similarity	NPC295941
0.6	Remote Similarity	NPC224381
0.6	Remote Similarity	NPC148603
0.5985	Remote Similarity	NPC470876
0.5975	Remote Similarity	NPC481324
0.5969	Remote Similarity	NPC187618
0.5969	Remote Similarity	NPC480473
0.5969	Remote Similarity	NPC480474
0.5924	Remote Similarity	NPC32723
0.5912	Remote Similarity	NPC135334
0.5886	Remote Similarity	NPC481323
0.5873	Remote Similarity	NPC10607
0.5865	Remote Similarity	NPC123522
0.5859	Remote Similarity	NPC302887
0.5857	Remote Similarity	NPC302543
0.5852	Remote Similarity	NPC283417
0.5852	Remote Similarity	NPC200049
0.5846	Remote Similarity	NPC160452
0.5846	Remote Similarity	NPC80986
0.5839	Remote Similarity	NPC21691
0.5833	Remote Similarity	NPC214484
0.5827	Remote Similarity	NPC161717
0.5827	Remote Similarity	NPC484059
0.5827	Remote Similarity	NPC484060
0.5806	Remote Similarity	NPC39211
0.5806	Remote Similarity	NPC472949
0.5782	Remote Similarity	NPC475368
0.5772	Remote Similarity	NPC475516
0.5748	Remote Similarity	NPC101744
0.5748	Remote Similarity	NPC173859
0.5735	Remote Similarity	NPC191827
0.5726	Remote Similarity	NPC473373
0.5714	Remote Similarity	NPC75417
0.5693	Remote Similarity	NPC54636
0.5682	Remote Similarity	NPC36831
0.5672	Remote Similarity	NPC268184
0.5669	Remote Similarity	NPC160415
0.5664	Remote Similarity	NPC484063
0.5664	Remote Similarity	NPC484064
0.5662	Remote Similarity	NPC475209
0.5652	Remote Similarity	NPC181066
0.5649	Remote Similarity	NPC218954
0.5645	Remote Similarity	NPC25605
0.5644	Remote Similarity	NPC469777
0.5639	Remote Similarity	NPC75287
0.5636	Remote Similarity	NPC469772
0.5635	Remote Similarity	NPC161674
0.5633	Remote Similarity	NPC469775
0.5621	Remote Similarity	NPC45606
0.5616	Remote Similarity	NPC480422
0.5615	Remote Similarity	NPC134835
0.5597	Remote Similarity	NPC471962
0.5591	Remote Similarity	NPC223301
0.5591	Remote Similarity	NPC171544
0.5584	Remote Similarity	NPC220838
0.5573	Remote Similarity	NPC104372
0.5571	Remote Similarity	NPC286457
0.5556	Remote Similarity	NPC300419
0.5547	Remote Similarity	NPC482736
0.5547	Remote Similarity	NPC482738
0.5547	Remote Similarity	NPC309714
0.554	Remote Similarity	NPC4749
0.5538	Remote Similarity	NPC257468
0.5537	Remote Similarity	NPC209894
0.553	Remote Similarity	NPC23275
0.5528	Remote Similarity	NPC469774
0.5522	Remote Similarity	NPC470915
0.5521	Remote Similarity	NPC100925
0.5512	Remote Similarity	NPC76497
0.5507	Remote Similarity	NPC471550
0.5504	Remote Similarity	NPC11551
0.5504	Remote Similarity	NPC473459
0.5476	Remote Similarity	NPC469773
0.5468	Remote Similarity	NPC277212
0.5468	Remote Similarity	NPC30279
0.5468	Remote Similarity	NPC473918
0.5462	Remote Similarity	NPC68175
0.5455	Remote Similarity	NPC247315
0.5455	Remote Similarity	NPC73318
0.5455	Remote Similarity	NPC482728
0.5448	Remote Similarity	NPC469947
0.5448	Remote Similarity	NPC480948
0.5447	Remote Similarity	NPC90856
0.5443	Remote Similarity	NPC485563
0.5435	Remote Similarity	NPC251263
0.5433	Remote Similarity	NPC470512
0.542	Remote Similarity	NPC31193
0.542	Remote Similarity	NPC609763
0.5414	Remote Similarity	NPC477075
0.5403	Remote Similarity	NPC164194
0.5401	Remote Similarity	NPC151543
0.5391	Remote Similarity	NPC473343
0.5385	Remote Similarity	NPC44716
0.5385	Remote Similarity	NPC164389
0.5373	Remote Similarity	NPC488564
0.5333	Remote Similarity	NPC473826
0.5324	Remote Similarity	NPC219180
0.5315	Remote Similarity	NPC225791
0.531	Remote Similarity	NPC309223
0.5303	Remote Similarity	NPC470514
0.5303	Remote Similarity	NPC475504
0.5303	Remote Similarity	NPC123796
0.5299	Remote Similarity	NPC477079
0.5294	Remote Similarity	NPC480939
0.5294	Remote Similarity	NPC11242

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC16712 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7118
0.1-0.2	1970
0.2-0.3	54
0.3-0.4	7
0.4-0.5	1
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