NPASS Compound

Natural Product: NPC285369

Natural Product ID	NPC285369
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	VSYMJJPOZHMPGQ-GCTGGGTHSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	72736852
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 3D 203213 0 0 0 0 0 0 0 0999 V2000 -5.5787 -4.5768 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 -3.1742 -2.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5329 -2.2351 -1.3322 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 -2.2780 -0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3779 -2.5412 1.0464 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5023 -1.4215 1.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7619 -0.1786 0.7633 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0505 1.0433 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2121 1.6642 1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8862 2.0940 0.5095 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3587 1.9733 0.7546 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1013 2.3377 -0.4926 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1392 2.8566 -1.5309 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1878 3.8253 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6798 3.5071 0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8361 3.5346 -2.5533 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1447 3.2487 -0.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3816 2.7019 -0.5136 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.3241 3.1113 0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.7361 3.2701 0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.9452 2.1142 -0.9556 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9611 2.3036 -2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9630 3.2145 -1.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.5887 0.9531 -0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.7458 4.4378 -0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2806 2.2873 1.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6375 0.6803 1.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3489 -0.3995 1.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8346 -0.9960 -0.1421 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4639 -1.1299 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -0.1043 -0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0058 0.5713 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -0.3639 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -0.8235 0.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9354 -2.3207 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 -0.1555 -1.1183 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6844 -0.1821 -2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 0.7346 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 0.1175 -0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1592 -1.1126 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 -0.3057 0.6165 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0710 -1.1499 1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5182 -0.8583 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1885 0.1157 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6146 0.3616 1.1623 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4440 -0.4656 2.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6413 0.0753 3.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0340 -0.3396 3.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 -0.5857 4.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 1.5321 3.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 2.3365 2.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9793 1.7949 1.2426 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2677 2.6231 0.1794 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1575 1.9600 -0.5349 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3241 1.0589 0.2987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5733 1.9534 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 2.9705 -1.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0076 3.8642 0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4529 1.8752 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2766 2.0896 1.7683 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8523 1.7108 -0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 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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 13 16 1 0 12 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 20 25 1 0 19 26 1 0 11 27 1 0 7 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 6 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 6 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 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 0 54 55 1 0 55 56 1 1 54 57 1 0 53 58 1 0 52 59 1 6 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 66 69 1 0 65 70 1 0 64 71 1 0 63 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 36 82 1 0 82 83 1 0 82 84 1 0 6 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 90 93 1 0 89 94 1 0 88 95 1 0 87 96 1 0 5 97 1 0 2 98 1 0 29 4 1 0 82 31 1 0 93 86 1 0 15 10 1 0 23 18 1 0 41 34 1 0 55 44 1 0 69 62 1 0 78 73 1 0 55 39 1 0 52 45 1 0 1 99 1 0 1100 1 0 1101 1 0 4102 1 6 5103 1 6 6104 1 1 7105 1 6 8106 1 0 8107 1 0 10108 1 6 11109 1 1 12110 1 6 13111 1 6 14112 1 0 14113 1 0 16114 1 0 18115 1 6 19116 1 1 20117 1 1 21118 1 6 22119 1 0 22120 1 0 24121 1 0 25122 1 0 26123 1 0 27124 1 0 29125 1 6 31126 1 6 32127 1 0 32128 1 0 33129 1 0 33130 1 0 35131 1 0 35132 1 0 35133 1 0 36134 1 1 37135 1 0 37136 1 0 38137 1 0 38138 1 0 40139 1 0 40140 1 0 40141 1 0 41142 1 1 42143 1 0 42144 1 0 43145 1 0 45146 1 6 46147 1 0 46148 1 0 48149 1 0 48150 1 0 48151 1 0 49152 1 0 49153 1 0 49154 1 0 50155 1 0 50156 1 0 51157 1 0 51158 1 0 53159 1 6 54160 1 6 56161 1 0 56162 1 0 56163 1 0 57164 1 0 58165 1 0 62166 1 1 63167 1 6 64168 1 6 65169 1 6 66170 1 1 67171 1 0 67172 1 0 68173 1 0 70174 1 0 71175 1 0 73176 1 6 74177 1 6 75178 1 6 76179 1 1 77180 1 0 77181 1 0 79182 1 0 80183 1 0 81184 1 0 83185 1 0 83186 1 0 83187 1 0 84188 1 0 84189 1 0 84190 1 0 86191 1 1 87192 1 6 88193 1 1 89194 1 6 90195 1 1 91196 1 0 91197 1 0 92198 1 0 94199 1 0 95200 1 0 96201 1 0 97202 1 0 98203 1 0 M END

Standard InCHIKey	VSYMJJPOZHMPGQ-GCTGGGTHSA-N
Standard InCHI	InChI=1S/C65H105NO32/c1-24(69)66-36-41(77)49(96-57-46(82)42(78)39(75)30(18-67)91-57)32(23-90-54-47(83)48(29(72)22-87-54)95-55-44(80)37(73)27(70)20-88-55)93-53(36)94-35-12-13-62(6)33(61(35,4)5)11-14-63(7)34(62)10-9-25-26-17-60(2,3)15-16-65(26,52(85)51(84)64(25,63)8)59(86)98-58-50(43(79)40(76)31(19-68)92-58)97-56-45(81)38(74)28(71)21-89-56/h9,26-58,67-68,70-85H,10-23H2,1-8H3,(H,66,69)/t26-,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+,53-,54-,55-,56-,57-,58-,62-,63+,64-,65+/m0/s1
SMILES	CC(=N[C@@H]1[C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O[C@H]1O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4([C@@H]([C@@H]([C@@]32C)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)C1(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1411.66	Volume:	1323.049 ? Van der Waals volume.
Dense:	1.067	LogP:	-1.019 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.244 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.537 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	64.0
TPSA:	524.56 ? 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:	0.023	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.363	Fsp³:	0.938
MCE-18:	243.048 ? 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:	0.702	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.002 ? 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:	0.149	Promiscuous compounds:	0.135

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.994	MDCK Permeability:	-4.889
Pgp-inhibitor:	0.0	Pgp-substrate:	0.981
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):	0.987
20% Bioavailability (F20%):	0.716	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	MRP1:	0.001
Plasma Protein Binding (PPB):	48.8%	Volume Distribution (VD):	-0.253
Fu:	25.764% ? 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:	0.061
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.001
HLM stability:	0.107 ? 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):

-1.215

Half-life (T1/2):

4.756

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	0.996	Drug-induced Liver Injury (DILI):	0.998
AMES Toxicity:	0.998	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.002	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.836	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	0.724	RPMI-8226 Immunitoxicity:	0.398
A549 Cytotoxicity:	0.928	Hek293 Cytotoxicity:	0.298
BCF:	0.738 ? 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:	3.517 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.345 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.98 ? 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
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11754604]
NPO11059	Callicarpa japonica	Species	Lamiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[12165300]
NPO19240	Ligularia cymbulifera	Species	Asteraceae	Eukaryota	Roots	n.a.	n.a.	PMID[16643057]
NPO8080	Sarcophyton elegans	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18004813]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	Roots	Simao city, Yunnan Province, China	2007-MAY	PMID[19374435]
NPO19832	Gambierdiscus toxicus	Species	Goniodomataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21250701]
NPO9888	Lobophytum laevigatum	Species	Alcyoniidae	Eukaryota	n.a.	Vietnamese	n.a.	PMID[21458279]
NPO9888	Lobophytum laevigatum	Species	Alcyoniidae	Eukaryota	n.a.	Vietnamese soft coral	n.a.	PMID[21507644]
NPO11059	Callicarpa japonica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9222055]
NPO18599	Pangium edule	Species	Achariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17749	Jackiella javanica	Species	Jackiellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8080	Sarcophyton elegans	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18260	Eremanthus seidelii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18041	Cladrastis platycarpa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4499	Aglaia formosana	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15119	Aphis graminum	Species	Aphididae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19631	Aphis pini	Species	Aphididae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18925	Artemisia rehan	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15437	Aspergillus desertorum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18163	Aulosira fertilissima	Species	Fortieaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11083	Avrainvillea longicaulis	Species	Udoteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16132	Bryum argenteum	Species	Bryaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11059	Callicarpa japonica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12860	Clione antarctica	Species	Clionidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19370	Coprosma areolata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19306	Cortinarius orellanus	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16316	Cylindrospermum muscicola	Species	Nostocaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14249	Diplodia natalensis	Species	Botryosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19010	Elephantopus hirtiflorus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16978	Entada phaseoloides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16776	Euphorbia amygdaloides	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19832	Gambierdiscus toxicus	Species	Goniodomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26532	Gmelina asiatica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13344	Helichrysum cephaloideum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13727	Hemionitis japonica	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17222	Hesperis matronalis	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15481	Hypericum balearicum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17350	Jatropha macrorhiza	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19240	Ligularia cymbulifera	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18839	Lilium umbellatum	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9888	Lobophytum laevigatum	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21660	Magnolia montana	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19086	Nematolepis phebalioides	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19571	Oreopteris quelpaertensis	Species	Thelypteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18345	Phora velutina	Species	Phoridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19706	Polyzonium rosalbum	Species	Polyzoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2354	Rhizobium leguminosarum	Species	Rhizobiaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17894	Rhus vulgaris	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14214	Sedum obtuso-lineare	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18672	Senecio adenophyllus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19168	Solidago flexicaulis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22636	Sterculia foetida	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18422	Stizolobium deeringianum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17490	Trichophyton mentagrophytes	Species	Arthrodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14715	Trollius chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15786	Umbilicaria esculenta	Species	Umbilicariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19766	Viguiera linearis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota	Leaf Diffusate	n.a.	n.a.	Database[FooDB]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO18599	Pangium edule	Species	Achariaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14715	Trollius chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15786	Umbilicaria esculenta	Species	Umbilicariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16978	Entada phaseoloides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15786	Umbilicaria esculenta	Species	Umbilicariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14715	Trollius chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11059	Callicarpa japonica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22636	Sterculia foetida	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17749	Jackiella javanica	Species	Jackiellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16978	Entada phaseoloides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22636	Sterculia foetida	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16978	Entada phaseoloides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26532	Gmelina asiatica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19240	Ligularia cymbulifera	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8080	Sarcophyton elegans	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18163	Aulosira fertilissima	Species	Fortieaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO19168	Solidago flexicaulis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16978	Entada phaseoloides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16316	Cylindrospermum muscicola	Species	Nostocaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO19010	Elephantopus hirtiflorus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15119	Aphis graminum	Species	Aphididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18839	Lilium umbellatum	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18599	Pangium edule	Species	Achariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14214	Sedum obtuso-lineare	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18925	Artemisia rehan	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17350	Jatropha macrorhiza	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2354	Rhizobium leguminosarum	Species	Rhizobiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO18345	Phora velutina	Species	Phoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18260	Eremanthus seidelii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19571	Oreopteris quelpaertensis	Species	Thelypteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14715	Trollius chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19706	Polyzonium rosalbum	Species	Polyzoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19832	Gambierdiscus toxicus	Species	Goniodomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21660	Magnolia montana	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15437	Aspergillus desertorum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14249	Diplodia natalensis	Species	Botryosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15481	Hypericum balearicum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16776	Euphorbia amygdaloides	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19631	Aphis pini	Species	Aphididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13727	Hemionitis japonica	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11083	Avrainvillea longicaulis	Species	Udoteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9888	Lobophytum laevigatum	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17222	Hesperis matronalis	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19306	Cortinarius orellanus	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15786	Umbilicaria esculenta	Species	Umbilicariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17749	Jackiella javanica	Species	Jackiellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18672	Senecio adenophyllus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17490	Trichophyton mentagrophytes	Species	Arthrodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22636	Sterculia foetida	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4499	Aglaia formosana	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11059	Callicarpa japonica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13344	Helichrysum cephaloideum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16132	Bryum argenteum	Species	Bryaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18422	Stizolobium deeringianum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO12860	Clione antarctica	Species	Clionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19086	Nematolepis phebalioides	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19370	Coprosma areolata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19766	Viguiera linearis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17894	Rhus vulgaris	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18041	Cladrastis platycarpa	Species	Fabaceae	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 NPC285369 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	24178
0.1-0.2	22326
0.2-0.3	2318
0.3-0.4	564
0.4-0.5	363
0.5-0.6	89
0.6-0.7	10
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	Natural Product ID
0.7203	Intermediate Similarity	NPC475584
0.7203	Intermediate Similarity	NPC475152
0.709	Intermediate Similarity	NPC482011
0.6569	Remote Similarity	NPC482012
0.646	Remote Similarity	NPC476113
0.6338	Remote Similarity	NPC489209
0.625	Remote Similarity	NPC33012
0.619	Remote Similarity	NPC489208
0.6181	Remote Similarity	NPC8524
0.6131	Remote Similarity	NPC85154
0.6127	Remote Similarity	NPC482010
0.6061	Remote Similarity	NPC609281
0.6053	Remote Similarity	NPC475394
0.5896	Remote Similarity	NPC606553
0.5882	Remote Similarity	NPC123522
0.5833	Remote Similarity	NPC70809
0.5809	Remote Similarity	NPC607904
0.5789	Remote Similarity	NPC606145
0.5775	Remote Similarity	NPC470876
0.5764	Remote Similarity	NPC309223
0.5704	Remote Similarity	NPC13998
0.5608	Remote Similarity	NPC102505
0.5608	Remote Similarity	NPC488514
0.5588	Remote Similarity	NPC104137
0.5588	Remote Similarity	NPC26626
0.558	Remote Similarity	NPC610461
0.5578	Remote Similarity	NPC220160
0.5571	Remote Similarity	NPC609305
0.5548	Remote Similarity	NPC302543
0.5538	Remote Similarity	NPC469946
0.5532	Remote Similarity	NPC283417
0.5532	Remote Similarity	NPC200049
0.5506	Remote Similarity	NPC475892
0.5479	Remote Similarity	NPC481081
0.5475	Remote Similarity	NPC475649
0.5474	Remote Similarity	NPC481078
0.5461	Remote Similarity	NPC123199
0.5441	Remote Similarity	NPC481079
0.5427	Remote Similarity	NPC113620
0.5412	Remote Similarity	NPC475527
0.5399	Remote Similarity	NPC23020
0.5361	Remote Similarity	NPC100612
0.5347	Remote Similarity	NPC4749
0.5347	Remote Similarity	NPC71391
0.5342	Remote Similarity	NPC475514
0.5333	Remote Similarity	NPC250247
0.5329	Remote Similarity	NPC488620
0.5325	Remote Similarity	NPC265699
0.5319	Remote Similarity	NPC79643
0.5312	Remote Similarity	NPC1046
0.5305	Remote Similarity	NPC488619
0.5303	Remote Similarity	NPC263756
0.5303	Remote Similarity	NPC213674
0.5299	Remote Similarity	NPC164389
0.5286	Remote Similarity	NPC172365
0.5274	Remote Similarity	NPC286457
0.5273	Remote Similarity	NPC482013
0.5267	Remote Similarity	NPC224381
0.5252	Remote Similarity	NPC207738
0.5248	Remote Similarity	NPC610204
0.5244	Remote Similarity	NPC488618
0.5238	Remote Similarity	NPC41061
0.5238	Remote Similarity	NPC227551
0.5214	Remote Similarity	NPC11242
0.5205	Remote Similarity	NPC178264
0.5205	Remote Similarity	NPC473386
0.5191	Remote Similarity	NPC475516
0.5183	Remote Similarity	NPC485563
0.518	Remote Similarity	NPC69811
0.5172	Remote Similarity	NPC174336
0.5172	Remote Similarity	NPC488560
0.5172	Remote Similarity	NPC471577
0.5168	Remote Similarity	NPC236638
0.5168	Remote Similarity	NPC294453
0.5168	Remote Similarity	NPC305981
0.5147	Remote Similarity	NPC63159
0.5143	Remote Similarity	NPC31838
0.5141	Remote Similarity	NPC475287
0.5137	Remote Similarity	NPC481080
0.5137	Remote Similarity	NPC192765
0.5133	Remote Similarity	NPC261506
0.5133	Remote Similarity	NPC4328
0.5111	Remote Similarity	NPC117714
0.5111	Remote Similarity	NPC30289
0.5109	Remote Similarity	NPC297263
0.5103	Remote Similarity	NPC475160
0.5103	Remote Similarity	NPC191827
0.5103	Remote Similarity	NPC473714
0.5102	Remote Similarity	NPC21691
0.5091	Remote Similarity	NPC478559
0.5091	Remote Similarity	NPC478560
0.5072	Remote Similarity	NPC64715
0.5065	Remote Similarity	NPC153673
0.5062	Remote Similarity	NPC484831
0.5058	Remote Similarity	NPC475599
0.5056	Remote Similarity	NPC187497
0.5036	Remote Similarity	NPC470914
0.5035	Remote Similarity	NPC187290
0.5034	Remote Similarity	NPC301639
0.5034	Remote Similarity	NPC478065
0.5033	Remote Similarity	NPC144644
0.5033	Remote Similarity	NPC170407

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC285369 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7073
0.1-0.2	2036
0.2-0.3	39
0.3-0.4	2
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