NPASS Compound

Natural Product: NPC309493

Natural Product ID	NPC309493
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	ODXLMGUHUFYBLH-YTGINPHMSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1784242
PubChem CID	54586888
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001702] Furospirostanes and derivatives

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 76 81 0 0 0 0 0 0 0 0999 V2000 -5.8041 -1.2670 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0693 -1.6577 0.5489 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5663 -1.5312 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 -0.1166 0.7733 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7627 0.6407 -0.4189 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7395 1.8057 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 1.2191 0.0314 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5540 1.0622 1.5570 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1030 0.8127 1.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 1.0926 0.7571 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0478 0.5013 0.7004 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9465 1.2601 1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 1.4005 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 0.8027 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 0.9979 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7657 -0.2204 -0.9372 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9093 -0.7476 -2.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5102 -0.2397 -2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 -0.0730 -0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9510 -1.4309 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 0.5844 -0.6619 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7049 0.1457 -1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 0.7547 -1.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 0.4629 -0.2866 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3590 -1.0153 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0317 -1.1773 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 -0.0094 1.7937 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -0.0759 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 0.4038 1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2820 -0.6465 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7050 -0.2051 1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 -1.2838 2.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 -1.4861 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0839 -0.1959 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7472 -1.8440 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3425 -2.6817 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 -2.2807 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -1.7055 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 1.5118 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 2.0515 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 2.7104 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3249 2.2829 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 1.9658 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 1.5559 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -0.2168 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7196 2.1803 0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9608 -0.5228 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 2.2979 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 0.7816 2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9767 2.0562 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3729 1.8459 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8669 1.1988 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8029 0.0541 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9959 -1.8591 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3977 -0.4350 -3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 0.6806 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -1.0225 -2.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -1.4111 0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 -2.1599 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 -1.9040 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8161 1.6824 -0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -0.9516 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 0.5692 -2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3125 0.4145 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 1.8564 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 -1.4274 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -1.3555 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6475 -1.4579 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2723 -0.7212 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 0.4293 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4022 -1.0515 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8091 0.2896 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9272 0.5808 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 -0.7408 3.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 -2.2834 2.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 -1.5308 2.9711 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 5 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 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 16 26 1 0 8 27 1 0 5 28 1 6 4 29 1 1 29 30 1 0 30 31 1 0 30 32 1 0 30 2 1 0 27 4 1 0 24 7 1 0 24 10 1 0 21 11 1 0 19 14 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 1 3 37 1 0 3 38 1 0 6 39 1 0 6 40 1 0 6 41 1 0 7 42 1 1 8 43 1 1 9 44 1 0 9 45 1 0 10 46 1 6 11 47 1 1 12 48 1 0 12 49 1 0 13 50 1 0 15 51 1 0 15 52 1 0 16 53 1 6 17 54 1 0 17 55 1 0 18 56 1 0 18 57 1 0 20 58 1 0 20 59 1 0 20 60 1 0 21 61 1 6 22 62 1 0 22 63 1 0 23 64 1 0 23 65 1 0 25 66 1 0 25 67 1 0 25 68 1 0 26 69 1 0 28 70 1 0 31 71 1 0 31 72 1 0 31 73 1 0 32 74 1 0 32 75 1 0 32 76 1 0 M END

Standard InCHIKey	ODXLMGUHUFYBLH-YTGINPHMSA-N
Standard InCHI	InChI=1S/C28H44O4/c1-16-15-28(32-24(16,2)3)27(6,30)23-22(31-28)14-21-19-8-7-17-13-18(29)9-11-25(17,4)20(19)10-12-26(21,23)5/h7,16,18-23,29-30H,8-15H2,1-6H3/t16-,18-,19+,20-,21-,22-,23-,25-,26-,27+,28-/m0/s1
SMILES	C[C@H]1C[C@@]2([C@@](C)([C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O)O2)O)OC1(C)C

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
NPO21926	Pseudomonas aeruginosa	Species	Pseudomonadaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10556916]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757709]
NPO9909	Sarcophyton crassocaule	Species	Alcyoniidae	Eukaryota	n.a.	formosan soft coral	n.a.	PMID[11141104]
NPO15773	Ecteinascidia thurstoni	Species	Perophoridae	Eukaryota	n.a.	Thai	n.a.	PMID[12088444]
NPO10443	Sloanea zuliaensis	Species	Elaeocarpaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14640532]
NPO16560	Palhinhaea cernua	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16872152]
NPO9909	Sarcophyton crassocaule	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[17067165]
NPO9909	Sarcophyton crassocaule	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[17125220]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	n.a.	leaf	n.a.	PMID[17685627]
NPO21926	Pseudomonas aeruginosa	Species	Pseudomonadaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19406895]
NPO21926	Pseudomonas aeruginosa	Species	Pseudomonadaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19917748]
NPO21926	Pseudomonas aeruginosa	Species	Pseudomonadaceae	Bacteria	n.a.	n.a.	n.a.	PMID[20932054]
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]
NPO9909	Sarcophyton crassocaule	Species	Alcyoniidae	Eukaryota	n.a.	Formosan soft coral	n.a.	PMID[22014827]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	Stems	n.a.	n.a.	PMID[23078294]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23513740]
NPO21926	Pseudomonas aeruginosa	Species	Pseudomonadaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25043228]
NPO21926	Pseudomonas aeruginosa	Species	Pseudomonadaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25960261]
NPO16560	Palhinhaea cernua	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31994397]
NPO21926	Pseudomonas aeruginosa	Species	Pseudomonadaceae	Bacteria	n.a.	n.a.	n.a.	PMID[32603106]
NPO14107	Teucrium montanum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33530639]
NPO21926	Pseudomonas aeruginosa	Species	Pseudomonadaceae	Bacteria	n.a.	Antarctic	n.a.	PMID[8882433]
NPO15294	Magnolia salicifolia	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15674	Acanthosyris spinescens	Species	Cervantesiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26988	Acinos thymoides	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11762	Agrimonia eupatoria	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14434	Alluaudia humbertii	Species	Didiereaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13264	Alstonia lanceolifera	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14909	Artemisia caerulescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12217	Buccinum undatum	Species	Buccinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6809	Cailliea cinerea	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13417	Campanula medium	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15428	Cheilanthes tenuifolia	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5127	Cladocroce incurvata	Species	Chalinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1655	Corydendrium parasiticum	Species	Oceaniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13036	Culicinomyces clavisporus	Species	Clavicipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25278	Cystofilobasidium infirmominiatum	Species	Cystofilobasidiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12451	Dermocybe cinnabarina	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15037	Echinops spinosissimus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15773	Ecteinascidia thurstoni	Species	Perophoridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20404.1	Eruca vesicaria subsp. sativa	Subspecies	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15879	Euphorbia nivulia	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO639	Formica polyctena	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16101	Gleditsia triacanthos	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9314	Gouania ulmifolia	Species	Gobiesocidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5719	Hedyotis lawsoniae	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16740	Helipterum venustum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16774	Hermidium alipes	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10877	Humboldtia laurifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16301	Ilex macropoda	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11365	Lecidea lithophila	Species	Lecideaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16453	Lycium cestroides	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2584	Monostroma fuscum	Species	Monostromataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16617	Paepalanthus hilairei	Species	Eriocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16560	Palhinhaea cernua	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13577	Pieris formosa	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO73	Pseudanabaena persicina	Species	Pseudanabaenaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21926	Pseudomonas aeruginosa	Species	Pseudomonadaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16534	Pterocaulon alopecuroides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14591	Rhabdodendron amazonicum	Species	Rhabdodendraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13733	Saccharopolyspora erythraea	Species	Pseudonocardiaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9909	Sarcophyton crassocaule	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13931	Selaginella uncinata	Species	Selaginellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10443	Sloanea zuliaensis	Species	Elaeocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7023	Tetracera rosiflora	Species	Dilleniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14107	Teucrium montanum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12764	Tillandsia fragrans	Species	Bromeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15983	Udotea cyathiformis	Species	Udoteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16206	Umbilicaria indica	Species	Umbilicariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26508	Uvariopsis tripetala	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9888	Lobophytum laevigatum	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15294	Magnolia salicifolia	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16101	Gleditsia triacanthos	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13417	Campanula medium	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13931	Selaginella uncinata	Species	Selaginellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20404.1	Eruca vesicaria subsp. sativa	Subspecies	Brassicaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO15294	Magnolia salicifolia	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16560	Palhinhaea cernua	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20404.1	Eruca vesicaria subsp. sativa	Subspecies	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13931	Selaginella uncinata	Species	Selaginellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16101	Gleditsia triacanthos	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13577	Pieris formosa	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13417	Campanula medium	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15294	Magnolia salicifolia	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15294	Magnolia salicifolia	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26508	Uvariopsis tripetala	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15983	Udotea cyathiformis	Species	Udoteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12764	Tillandsia fragrans	Species	Bromeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15879	Euphorbia nivulia	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO73	Pseudanabaena persicina	Species	Pseudanabaenaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO16774	Hermidium alipes	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO16560	Palhinhaea cernua	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25715	Senna siamea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15674	Acanthosyris spinescens	Species	Cervantesiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9314	Gouania ulmifolia	Species	Gobiesocidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15773	Ecteinascidia thurstoni	Species	Perophoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13036	Culicinomyces clavisporus	Species	Clavicipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16453	Lycium cestroides	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6809	Cailliea cinerea	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO21926	Pseudomonas aeruginosa	Species	Pseudomonadaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO9909	Sarcophyton crassocaule	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13931	Selaginella uncinata	Species	Selaginellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16617	Paepalanthus hilairei	Species	Eriocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12217	Buccinum undatum	Species	Buccinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16301	Ilex macropoda	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16740	Helipterum venustum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1655	Corydendrium parasiticum	Species	Oceaniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13264	Alstonia lanceolifera	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7023	Tetracera rosiflora	Species	Dilleniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16206	Umbilicaria indica	Species	Umbilicariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14107	Teucrium montanum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14909	Artemisia caerulescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15294	Magnolia salicifolia	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11762	Agrimonia eupatoria	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5719	Hedyotis lawsoniae	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16101	Gleditsia triacanthos	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12451	Dermocybe cinnabarina	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14434	Alluaudia humbertii	Species	Didiereaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14591	Rhabdodendron amazonicum	Species	Rhabdodendraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2584	Monostroma fuscum	Species	Monostromataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25278	Cystofilobasidium infirmominiatum	Species	Cystofilobasidiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5127	Cladocroce incurvata	Species	Chalinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20404.1	Eruca vesicaria subsp. sativa	Subspecies	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15037	Echinops spinosissimus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26988	Acinos thymoides	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO10443	Sloanea zuliaensis	Species	Elaeocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16534	Pterocaulon alopecuroides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9888	Lobophytum laevigatum	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15428	Cheilanthes tenuifolia	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13733	Saccharopolyspora erythraea	Species	Pseudonocardiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO13417	Campanula medium	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11365	Lecidea lithophila	Species	Lecideaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13577	Pieris formosa	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10877	Humboldtia laurifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO639	Formica polyctena	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
FC	2
IC50	3

Activity Type	# Activity
Cell line	3
Others	2

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
NPT81	Cell line	A549	Homo sapiens	IC50	>	20000.0	nM	PMID[21507644]
NPT393	Cell line	HCT-116	Homo sapiens	IC50	=	6900.0	nM	PMID[21507644]
NPT116	Cell line	HL-60	Homo sapiens	IC50	>	20000.0	nM	PMID[21507644]
NPT2	Others	Unspecified	n.a.	FC	=	1.4	n.a.	PMID[21507644]
NPT2	Others	Unspecified	n.a.	FC	=	2.0	n.a.	PMID[21507644]

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 NPC309493 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	20359
0.1-0.2	23613
0.2-0.3	5492
0.3-0.4	305
0.4-0.5	40
0.5-0.6	40
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	Natural Product ID
0.5946	Remote Similarity	NPC235126
0.5946	Remote Similarity	NPC242419
0.5789	Remote Similarity	NPC486119
0.5606	Remote Similarity	NPC221758
0.5541	Remote Similarity	NPC161928
0.5541	Remote Similarity	NPC210658
0.5362	Remote Similarity	NPC51014
0.5325	Remote Similarity	NPC605289
0.5286	Remote Similarity	NPC328714
0.5256	Remote Similarity	NPC147835
0.5256	Remote Similarity	NPC253645
0.5256	Remote Similarity	NPC85001
0.5256	Remote Similarity	NPC95920
0.5224	Remote Similarity	NPC162742
0.5224	Remote Similarity	NPC304309
0.5224	Remote Similarity	NPC470228
0.5217	Remote Similarity	NPC113733
0.5217	Remote Similarity	NPC198968
0.5195	Remote Similarity	NPC609698
0.5147	Remote Similarity	NPC22105
0.5147	Remote Similarity	NPC34019
0.5147	Remote Similarity	NPC107059
0.5147	Remote Similarity	NPC600590
0.5143	Remote Similarity	NPC241290
0.5143	Remote Similarity	NPC164840
0.5143	Remote Similarity	NPC484739
0.5143	Remote Similarity	NPC209944
0.5143	Remote Similarity	NPC264245
0.5143	Remote Similarity	NPC155986
0.5139	Remote Similarity	NPC603646
0.5077	Remote Similarity	NPC96319
0.5072	Remote Similarity	NPC136188
0.5072	Remote Similarity	NPC28657
0.5072	Remote Similarity	NPC474216
0.5072	Remote Similarity	NPC328313
0.5072	Remote Similarity	NPC154330
0.5068	Remote Similarity	NPC473943
0.5068	Remote Similarity	NPC240650
0.5068	Remote Similarity	NPC155011
0.5062	Remote Similarity	NPC212874

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC309493 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7195
0.1-0.2	1746
0.2-0.3	193
0.3-0.4	11
0.4-0.5	1
0.5-0.6	3
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
0.5606	Remote Similarity	NPD4786	Phase 1
0.5077	Remote Similarity	NPD3701	Pre-clinical
0.5072	Remote Similarity	NPD6942	Phase 4

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