NPASS Compound

Natural Product: NPC96257

Natural Product ID	NPC96257
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	WCGUUGGRBIKTOS-RIRGMOJXSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	7163172
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 80 84 0 0 0 0 0 0 0 0999 V2000 -5.3724 0.1856 -2.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0424 -0.5659 -1.2284 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4188 0.3073 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 -0.1656 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 -0.8038 1.3099 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7776 -0.3483 2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 0.6586 2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 0.5820 0.9444 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3446 1.8464 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 -0.5701 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 -1.6291 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 -1.7495 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -0.3665 0.0379 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6137 -0.3757 -0.1714 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3648 -1.2683 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -0.9476 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 -0.9934 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 0.0397 -1.3694 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4707 1.2368 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5096 2.3633 -1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 1.7690 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 1.0220 -0.3245 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7088 1.8255 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 1.9204 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 0.5261 1.0935 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9780 0.2071 2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0734 -0.4766 -0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9855 -0.4731 -0.0125 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5685 -0.9884 -1.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4864 -2.3808 -1.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 -2.2636 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 -2.7895 1.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8246 -3.1776 1.6656 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.1094 1.2514 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4476 0.1412 -2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 -0.1346 -3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6844 -1.4920 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 1.3638 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5525 0.3236 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7823 -0.8432 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0049 0.7300 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 0.0509 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 -1.2237 2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 0.6236 3.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 1.6727 2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 1.7033 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 2.2109 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 2.7424 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 -2.4695 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 -2.0521 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -2.5402 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 0.0113 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 -0.7908 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9441 -2.0752 0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -1.9061 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -1.9339 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -0.2142 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 -0.9965 -3.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -2.0038 -1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8349 0.3973 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 2.1556 -2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 2.4122 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 3.2884 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3976 1.5545 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 1.2801 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 2.8809 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 1.4459 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0611 2.8752 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 1.5242 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 2.6147 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 2.2797 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -0.6579 2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 1.1541 3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 0.0047 2.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -1.4479 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 0.6406 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 -0.3909 -2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5447 -3.1794 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4176 -2.5721 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -2.5660 -2.4643 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 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 18 27 1 0 10 28 1 0 28 29 1 0 29 30 1 0 5 31 1 1 31 32 2 0 31 33 1 0 29 2 1 0 28 5 1 0 25 8 1 0 25 13 1 0 22 14 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 1 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 9 46 1 0 9 47 1 0 9 48 1 0 11 49 1 0 12 50 1 0 12 51 1 0 13 52 1 6 15 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 17 58 1 0 17 59 1 0 18 60 1 6 20 61 1 0 20 62 1 0 20 63 1 0 21 64 1 0 21 65 1 0 21 66 1 0 22 67 1 6 23 68 1 0 23 69 1 0 24 70 1 0 24 71 1 0 26 72 1 0 26 73 1 0 26 74 1 0 27 75 1 0 28 76 1 6 29 77 1 6 30 78 1 0 30 79 1 0 30 80 1 0 M CHG 1 33 -1 M END

Standard InCHIKey	WCGUUGGRBIKTOS-RIRGMOJXSA-N
Standard InCHI	InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/p-1/t18-,19+,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
SMILES	C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C(C)(C)[C@@H]5CC[C@@]34C)O)[C@H]2[C@H]1C)C(=O)[O-]

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO10031	Euphorbia antiquorum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11858748]
NPO16076	Penicillium chrysogenum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1367520]
NPO15432	Sarcodon aspratus	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15665489]
NPO16076	Penicillium chrysogenum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15974609]
NPO4485	Lamellodysidea herbacea	Species	Dysideidae	Eukaryota	n.a.	Indonesian	n.a.	PMID[17311456]
NPO4417	Aspergillus ostianus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17994702]
NPO4417	Aspergillus ostianus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1807834]
NPO4417	Aspergillus ostianus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18078344]
NPO13010	Allium stipitatum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19093848]
NPO13010	Allium stipitatum	Species	Amaryllidaceae	Eukaryota	n.a.	bulb	n.a.	PMID[19093848]
NPO16076	Penicillium chrysogenum	Species	Aspergillaceae	Eukaryota	n.a.	mycelium	n.a.	PMID[21381678]
NPO14752	Sinopodophyllum emodi	Species	Berberidaceae	Eukaryota	roots and rhizomes	n.a.	n.a.	PMID[21570846]
NPO16076	Penicillium chrysogenum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21667925]
NPO16076	Penicillium chrysogenum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22118684]
NPO27031	Methanosarcina barkeri	Species	Methanosarcinaceae	Archaea	n.a.	n.a.	n.a.	PMID[24669201]
NPO10031	Euphorbia antiquorum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24840014]
NPO3477	Plantago asiatica	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2488968]
NPO3477	Plantago asiatica	Species	Plantaginaceae	Eukaryota	n.a.	seed	n.a.	PMID[2610694]
NPO16076	Penicillium chrysogenum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26692349]
NPO4485	Lamellodysidea herbacea	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	PMID[28841316]
NPO10031	Euphorbia antiquorum	Species	Euphorbiaceae	Eukaryota	Stems	n.a.	n.a.	PMID[31180680]
NPO5517	Rhododendron tomentosum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32260539]
NPO16076	Penicillium chrysogenum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33089690]
NPO2134	Anogeissus acuminata	Species	Combretaceae	Eukaryota	n.a.	stem	n.a.	PMID[7525878]
NPO16076	Penicillium chrysogenum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8626236]
NPO5995	Spartium junceum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3860	Allium victorialis	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3200	Arthrophytum leptocladum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14661	Blepharis sindica	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8834	Cellulomonas biazotea	Species	Cellulomonadaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14035	Cladosporium tenuissimum	Species	Cladosporiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6239	Corbicula fluminea	Species	Corbiculidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14156	Fragaria indica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13289	Frullania brittoniae	Species	Frullaniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4485	Lamellodysidea herbacea	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11880	Latua pubiflora	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO238	Lobelia st	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15150	Phebalium gracile	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27957.1	Pinus densiflora var. densiflora	Varieties	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO890	Remijia pedunculata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5517	Rhododendron tomentosum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12622	Rudbeckia hirta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15240	Saracha viscosa	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15432	Sarcodon aspratus	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14752	Sinopodophyllum emodi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15616	Solanum toxicarum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14271	Spongia australis	Species	Spongiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11098	Stelletta inconspicua	Species	Ancorinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9283	Trichia favoginea	Species	Trichiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14327	Scabiosa comosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10031	Euphorbia antiquorum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22203	Tapinella panuoides	Species	Tapinellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15404	Streptomyces erythrochromogenes	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15898	Streptomyces noursei	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15108	Angiopteris evecta	Species	Marattiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14454	Plectranthus lanuginosus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3477	Plantago asiatica	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27031	Methanosarcina barkeri	Species	Methanosarcinaceae	Archaea	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4417	Aspergillus ostianus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14965	Lepidophorum repandum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15621	Lethasterias fusca	Species	Asteriidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11584	Artemisia argentea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12480	Brodiaea californica	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9917	Plagiomnium cuspidatum	Species	Mniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28240	Notholaena lemmonii	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14614	Kopsia longiflora	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5137	Myristica malabarica	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13743	Populus yunnanensis	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15087	Alstonia pittieri	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16161	Stephania aculeata	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12777	Laurencia pacifica	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1124	Scapania aequiloba	Species	Scapaniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23647	Saraca indica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3477	Plantago asiatica	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5995	Spartium junceum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14327	Scabiosa comosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10031	Euphorbia antiquorum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3860	Allium victorialis	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5137	Myristica malabarica	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14614	Kopsia longiflora	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5517	Rhododendron tomentosum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10031	Euphorbia antiquorum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3477	Plantago asiatica	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14614	Kopsia longiflora	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14327	Scabiosa comosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3860	Allium victorialis	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5995	Spartium junceum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5137	Myristica malabarica	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9917	Plagiomnium cuspidatum	Species	Mniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3477	Plantago asiatica	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14327	Scabiosa comosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3860	Allium victorialis	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5995	Spartium junceum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3477	Plantago asiatica	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO13477	Cyberlindnera jadinii	Species	Phaffomycetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22203	Tapinella panuoides	Species	Tapinellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13225	Spergula japonica	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15150	Phebalium gracile	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14035	Cladosporium tenuissimum	Species	Cladosporiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14156	Fragaria indica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5517	Rhododendron tomentosum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO255	Solanum pseudopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16161	Stephania aculeata	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15087	Alstonia pittieri	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28240	Notholaena lemmonii	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13010	Allium stipitatum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10031	Euphorbia antiquorum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15616	Solanum toxicarum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14614	Kopsia longiflora	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14454	Plectranthus lanuginosus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11584	Artemisia argentea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2667	Acacia lasiopetala	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27134	Euphrasia rubra	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8556	Eucalyptus kitsoniana	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5995	Spartium junceum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10527	Cyathula tomentosa	Species	Amaranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8834	Cellulomonas biazotea	Species	Cellulomonadaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO11880	Latua pubiflora	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26381	Bombus pascuorum	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15513	Pseudocyphellaria rubella	Species	Lobariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15806	Rhododendron campylocarpum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3477	Plantago asiatica	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1777	Toddalia aculeata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9299.3	Hordeum vulgare var. distichon	Varieties	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15718	Lindera sericea	Species	Tineidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1124	Scapania aequiloba	Species	Scapaniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15240	Saracha viscosa	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5137	Myristica malabarica	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3200	Arthrophytum leptocladum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO15108	Angiopteris evecta	Species	Marattiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3860	Allium victorialis	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13460	Asphodeline damascena	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6239	Corbicula fluminea	Species	Corbiculidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16076	Penicillium chrysogenum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9917	Plagiomnium cuspidatum	Species	Mniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14271	Spongia australis	Species	Spongiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27031	Methanosarcina barkeri	Species	Methanosarcinaceae	Archaea	n.a.	n.a.	n.a.	Database[UNPD]
NPO11098	Stelletta inconspicua	Species	Ancorinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14752	Sinopodophyllum emodi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27957.1	Pinus densiflora var. densiflora	Varieties	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15898	Streptomyces noursei	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO22101	Himantoglossum hircinum	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15404	Streptomyces erythrochromogenes	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO26951	Gymnopus androsaceus	Species	Omphalotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13743	Populus yunnanensis	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14661	Blepharis sindica	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9283	Trichia favoginea	Species	Trichiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11243	Exochorda giraldii	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15432	Sarcodon aspratus	Species	Thelephoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO890	Remijia pedunculata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14327	Scabiosa comosa	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12777	Laurencia pacifica	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO238	Lobelia st	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4485	Lamellodysidea herbacea	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12480	Brodiaea californica	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21851	Chaetomella raphigera	Species	Chaetomellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14965	Lepidophorum repandum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24967	Ceratocystis fagacearum	Species	Ceratocystidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29322	Rhodanthe maryonii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12622	Rudbeckia hirta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13289	Frullania brittoniae	Species	Frullaniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15621	Lethasterias fusca	Species	Asteriidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2134	Anogeissus acuminata	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4417	Aspergillus ostianus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23647	Saraca indica	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 NPC96257 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	24029
0.1-0.2	22026
0.2-0.3	2951
0.3-0.4	618
0.4-0.5	162
0.5-0.6	58
0.6-0.7	6
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC195019
0.7656	Intermediate Similarity	NPC300351
0.75	Intermediate Similarity	NPC51700
0.75	Intermediate Similarity	NPC88716
0.75	Intermediate Similarity	NPC68160
0.6667	Remote Similarity	NPC113989
0.6377	Remote Similarity	NPC61543
0.6377	Remote Similarity	NPC293048
0.6377	Remote Similarity	NPC225585
0.6324	Remote Similarity	NPC274330
0.6	Remote Similarity	NPC606443
0.5938	Remote Similarity	NPC27765
0.5938	Remote Similarity	NPC120098
0.5938	Remote Similarity	NPC122418
0.5938	Remote Similarity	NPC491014
0.5857	Remote Similarity	NPC480946
0.5857	Remote Similarity	NPC187722
0.5857	Remote Similarity	NPC130577
0.5857	Remote Similarity	NPC142415
0.5857	Remote Similarity	NPC102683
0.5833	Remote Similarity	NPC293564
0.5775	Remote Similarity	NPC182797
0.5775	Remote Similarity	NPC52169
0.5775	Remote Similarity	NPC488562
0.5735	Remote Similarity	NPC95594
0.5714	Remote Similarity	NPC477872
0.5694	Remote Similarity	NPC71074
0.5694	Remote Similarity	NPC605937
0.5616	Remote Similarity	NPC202728
0.5616	Remote Similarity	NPC158059
0.5588	Remote Similarity	NPC40394
0.5588	Remote Similarity	NPC291379
0.5571	Remote Similarity	NPC40552
0.5556	Remote Similarity	NPC171203
0.5556	Remote Similarity	NPC307426
0.5556	Remote Similarity	NPC98442
0.5556	Remote Similarity	NPC242468
0.5493	Remote Similarity	NPC477579
0.5441	Remote Similarity	NPC132478
0.5417	Remote Similarity	NPC96916
0.5405	Remote Similarity	NPC173089
0.5405	Remote Similarity	NPC87095
0.5342	Remote Similarity	NPC7260
0.5342	Remote Similarity	NPC210037
0.5342	Remote Similarity	NPC120968
0.5342	Remote Similarity	NPC290972
0.5342	Remote Similarity	NPC306541
0.5342	Remote Similarity	NPC227467
0.5342	Remote Similarity	NPC273621
0.5342	Remote Similarity	NPC112866
0.5333	Remote Similarity	NPC610635
0.5278	Remote Similarity	NPC242631
0.5263	Remote Similarity	NPC127689
0.5224	Remote Similarity	NPC290598
0.5224	Remote Similarity	NPC30590
0.5205	Remote Similarity	NPC198664
0.5205	Remote Similarity	NPC610937
0.52	Remote Similarity	NPC228784
0.52	Remote Similarity	NPC324341
0.52	Remote Similarity	NPC32407
0.52	Remote Similarity	NPC263548
0.52	Remote Similarity	NPC601810
0.52	Remote Similarity	NPC606320
0.5143	Remote Similarity	NPC235341
0.5132	Remote Similarity	NPC485589
0.5068	Remote Similarity	NPC274050
0.5068	Remote Similarity	NPC162632
0.5067	Remote Similarity	NPC18872
0.5067	Remote Similarity	NPC290614

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC96257 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7381
0.1-0.2	1733
0.2-0.3	33
0.3-0.4	0
0.4-0.5	3
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