NPASS Compound

Natural Product: NPC15970

Natural Product ID	NPC15970
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	OXGUCUVFOIWWQJ-UHFFFAOYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	5353915
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001111] Flavonoid glycosides [CHEMONTID:0001583] Flavonoid O-glycosides [CHEMONTID:0003531] Flavonoid-3-O-glycosides

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 52 55 0 0 0 0 0 0 0 0999 V2000 3.1838 2.7471 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 1.5614 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 0.4140 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 -0.8129 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 -0.6006 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6612 -0.1017 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 1.2556 0.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -0.3246 1.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6907 -0.8061 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -2.2020 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -2.8975 0.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 -2.7069 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -4.0655 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 -4.5249 -0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 -3.6911 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0495 -2.3333 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 -1.8301 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 -0.5511 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 -0.0152 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7348 1.4163 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 2.1223 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 3.5210 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 4.2305 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 3.5411 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6006 2.1824 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5338 4.2953 -1.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 5.6244 0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3207 -4.1999 -1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 -4.9314 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -1.7413 2.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -1.9482 -0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 0.8355 -0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 2.9962 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 3.6517 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 2.6080 -1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.8755 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 0.2136 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9465 -0.9437 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 0.1755 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 -0.5716 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -5.5885 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7998 -1.6153 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 1.6575 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 4.0551 2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 1.6425 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 4.0505 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 6.0469 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3262 -5.1305 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -5.2871 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -1.5990 3.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4061 -1.7049 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 0.0052 -0.9351 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 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 23 27 1 0 15 28 1 0 13 29 1 0 5 30 1 0 4 31 1 0 3 32 1 0 7 2 1 0 19 9 2 0 25 20 1 0 17 12 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 3 37 1 0 4 38 1 0 5 39 1 0 6 40 1 0 14 41 1 0 16 42 1 0 21 43 1 0 22 44 1 0 25 45 1 0 26 46 1 0 27 47 1 0 28 48 1 0 29 49 1 0 30 50 1 0 31 51 1 0 32 52 1 0 M END

Standard InCHIKey	OXGUCUVFOIWWQJ-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3
SMILES	CC1C(C(C(C(O1)Oc1c(=O)c2c(cc(cc2oc1c1ccc(c(c1)O)O)O)O)O)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
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11240-015-0798-z]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.carres.2012.01.012]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.fitote.2006.01.011]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.plaphy.2005.07.013]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	leaf	n.a.	DOI[10.1016/S0031-9422(01)00320-X]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	leaf	n.a.	DOI[10.1021/np50070a005]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1078/0176-1617-00195]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1155/2014/609649]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757735]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11076555]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	Roots	n.a.	n.a.	PMID[11459643]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	leaf	n.a.	PMID[11738417]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12932131]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14735439]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1517743]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	callus	n.a.	PMID[15715262]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	stems	n.a.	n.a.	PMID[16252910]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	n.a.	root	n.a.	PMID[16564530]
NPO17807	Dysosma versipellis	Species	Berberidaceae	Eukaryota	Roots	Panan, Zhejiang Province, China	2004-MAY	PMID[17256902]
NPO17807	Dysosma versipellis	Species	Berberidaceae	Eukaryota	n.a.	root	n.a.	PMID[17256902]
NPO4682	Lindera aggregata	Species	Lauraceae	Eukaryota	n.a.	leaf	n.a.	PMID[17999353]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18220354]
NPO4682	Lindera aggregata	Species	Lauraceae	Eukaryota	Roots; Tubers	n.a.	n.a.	PMID[19639966]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	leaves	Botanical Garden of Innsbruck, Austria	n.a.	PMID[20100662]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20460582]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21443171]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	fruit	n.a.	PMID[21462031]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21923134]
NPO18007	Agrimonia pilosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22281186]
NPO4124	Dimocarpus longan	Species	Sapindaceae	Eukaryota	n.a.	seed	n.a.	PMID[24533783]]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	Flowers	Muyang, China	n.a.	PMID[24621197]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[25172746]
NPO17807	Dysosma versipellis	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25712646]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26562741]
NPO18007	Agrimonia pilosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27588326]
NPO26395	Siegesbeckia pubescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28009521]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28445039]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	Roots	n.a.	n.a.	PMID[29359942]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29517238]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30024167]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31625751]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	Roots	n.a.	n.a.	PMID[31944695]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32560389]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	Along the Valencian coast, Spain	2020-Jun&Jul	PMID[35161358]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36336219]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37152127]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38217369]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	Roots; Tubers	n.a.	n.a.	PMID[7714535]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8277318]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8910532]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4682	Lindera aggregata	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18007	Agrimonia pilosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13346	Lindera strichnifolia	Species	Tineidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4124	Dimocarpus longan	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1479	Amomum longiligulare	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11457	Chelidonium majus	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Herb	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Resin, Exudate, Sap	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Tissue Culture	n.a.	n.a.	Database[FooDB]
NPO4124	Dimocarpus longan	Species	Sapindaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11457	Chelidonium majus	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11820	Amomum villosum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17807	Dysosma versipellis	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18007	Agrimonia pilosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1479	Amomum longiligulare	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4124	Dimocarpus longan	Species	Sapindaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4682	Lindera aggregata	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11820	Amomum villosum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11457	Chelidonium majus	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17807	Dysosma versipellis	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1479	Amomum longiligulare	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18007	Agrimonia pilosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4124	Dimocarpus longan	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18007	Agrimonia pilosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11457	Chelidonium majus	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17807	Dysosma versipellis	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18007	Agrimonia pilosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11820	Amomum villosum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29417	Fallopia multiflora	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28940	Sigesbeckia glabrescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4682	Lindera aggregata	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11457	Chelidonium majus	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1479	Amomum longiligulare	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO13346	Lindera strichnifolia	Species	Tineidae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25618	Eriobotrya japonica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4124	Dimocarpus longan	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26395	Siegesbeckia pubescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18093	Rosa chinensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19694	Senecio scandens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4682	Lindera aggregata	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7132	Smilax glabra	Species	Smilacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11391	Polygonum cuspidatum	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18007	Agrimonia pilosa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11820	Amomum villosum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4124	Dimocarpus longan	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17807	Dysosma versipellis	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1631	Amomum xanthioides	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25618	Eriobotrya japonica	Species	Rosaceae	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 NPC15970 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	19341
0.1-0.2	26976
0.2-0.3	2492
0.3-0.4	540
0.4-0.5	195
0.5-0.6	31
0.6-0.7	99
0.7-0.8	0
0.8-0.85	18
0.85-0.9	9
0.9-0.95	0
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC127546
1.0	High Similarity	NPC57625
1.0	High Similarity	NPC173637
1.0	High Similarity	NPC317489
1.0	High Similarity	NPC223424
1.0	High Similarity	NPC600591
0.8955	High Similarity	NPC111929
0.8955	High Similarity	NPC320283
0.8955	High Similarity	NPC41121
0.8676	High Similarity	NPC135599
0.8676	High Similarity	NPC73855
0.8676	High Similarity	NPC113968
0.8676	High Similarity	NPC328940
0.8676	High Similarity	NPC277174
0.8676	High Similarity	NPC606877
0.8429	Intermediate Similarity	NPC145038
0.8429	Intermediate Similarity	NPC56077
0.8429	Intermediate Similarity	NPC281131
0.8429	Intermediate Similarity	NPC253662
0.8429	Intermediate Similarity	NPC179950
0.8429	Intermediate Similarity	NPC88789
0.8429	Intermediate Similarity	NPC491374
0.8182	Intermediate Similarity	NPC203259
0.8182	Intermediate Similarity	NPC33054
0.8182	Intermediate Similarity	NPC176740
0.8182	Intermediate Similarity	NPC471725
0.8182	Intermediate Similarity	NPC134532
0.8182	Intermediate Similarity	NPC602582
0.8108	Intermediate Similarity	NPC223747
0.8082	Intermediate Similarity	NPC175107
0.8082	Intermediate Similarity	NPC219904
0.8	Intermediate Similarity	NPC67037
0.8	Intermediate Similarity	NPC255615
0.7949	Intermediate Similarity	NPC605592
0.7917	Intermediate Similarity	NPC265530
0.7895	Intermediate Similarity	NPC116864
0.7895	Intermediate Similarity	NPC244776
0.7808	Intermediate Similarity	NPC305811
0.7662	Intermediate Similarity	NPC95866
0.7606	Intermediate Similarity	NPC276222
0.7606	Intermediate Similarity	NPC274618
0.7606	Intermediate Similarity	NPC118284
0.7606	Intermediate Similarity	NPC608147
0.7568	Intermediate Similarity	NPC52550
0.7568	Intermediate Similarity	NPC271692
0.7534	Intermediate Similarity	NPC77672
0.7534	Intermediate Similarity	NPC133671
0.7534	Intermediate Similarity	NPC135391
0.7534	Intermediate Similarity	NPC78263
0.7534	Intermediate Similarity	NPC250069
0.7375	Intermediate Similarity	NPC173582
0.7375	Intermediate Similarity	NPC265885
0.7375	Intermediate Similarity	NPC181465
0.7375	Intermediate Similarity	NPC471748
0.7375	Intermediate Similarity	NPC67326
0.7375	Intermediate Similarity	NPC215710
0.7375	Intermediate Similarity	NPC473438
0.7375	Intermediate Similarity	NPC253788
0.7333	Intermediate Similarity	NPC27640
0.7297	Intermediate Similarity	NPC19388
0.7297	Intermediate Similarity	NPC240431
0.7297	Intermediate Similarity	NPC55786
0.7284	Intermediate Similarity	NPC155877
0.7284	Intermediate Similarity	NPC156869
0.725	Intermediate Similarity	NPC29958
0.7179	Intermediate Similarity	NPC605784
0.716	Intermediate Similarity	NPC39834
0.7123	Intermediate Similarity	NPC288084
0.7067	Intermediate Similarity	NPC249281
0.7013	Intermediate Similarity	NPC59534
0.6974	Remote Similarity	NPC64305
0.6941	Remote Similarity	NPC122467
0.6941	Remote Similarity	NPC37668
0.6923	Remote Similarity	NPC235260
0.6923	Remote Similarity	NPC60735
0.6923	Remote Similarity	NPC155763
0.6923	Remote Similarity	NPC26230
0.6892	Remote Similarity	NPC34531
0.6883	Remote Similarity	NPC46420
0.6875	Remote Similarity	NPC203050
0.6875	Remote Similarity	NPC225434
0.6875	Remote Similarity	NPC476215
0.6835	Remote Similarity	NPC120099
0.6795	Remote Similarity	NPC472459
0.679	Remote Similarity	NPC254855
0.679	Remote Similarity	NPC94610
0.6782	Remote Similarity	NPC476472
0.6782	Remote Similarity	NPC294815
0.6782	Remote Similarity	NPC16194
0.6782	Remote Similarity	NPC471669
0.6782	Remote Similarity	NPC89127
0.6757	Remote Similarity	NPC54802
0.6757	Remote Similarity	NPC197304
0.6744	Remote Similarity	NPC473327
0.6709	Remote Similarity	NPC159579
0.6703	Remote Similarity	NPC292019
0.6703	Remote Similarity	NPC202908
0.6629	Remote Similarity	NPC223426
0.6627	Remote Similarity	NPC471079
0.6627	Remote Similarity	NPC139320
0.6585	Remote Similarity	NPC265115
0.6582	Remote Similarity	NPC42773
0.6582	Remote Similarity	NPC45522
0.6582	Remote Similarity	NPC325555
0.6582	Remote Similarity	NPC226304
0.6582	Remote Similarity	NPC599850
0.6556	Remote Similarity	NPC81042
0.6548	Remote Similarity	NPC163242
0.6548	Remote Similarity	NPC272068
0.6543	Remote Similarity	NPC116458
0.6543	Remote Similarity	NPC246943
0.6538	Remote Similarity	NPC158674
0.6538	Remote Similarity	NPC136042
0.6512	Remote Similarity	NPC126784
0.6512	Remote Similarity	NPC241423
0.6512	Remote Similarity	NPC154741
0.6512	Remote Similarity	NPC153755
0.65	Remote Similarity	NPC182121
0.65	Remote Similarity	NPC129217
0.6477	Remote Similarity	NPC64755
0.6463	Remote Similarity	NPC276377
0.6429	Remote Similarity	NPC480466
0.642	Remote Similarity	NPC609478
0.6418	Remote Similarity	NPC286342
0.6395	Remote Similarity	NPC129264
0.6395	Remote Similarity	NPC35167
0.6392	Remote Similarity	NPC156785
0.6375	Remote Similarity	NPC216496
0.6364	Remote Similarity	NPC270448
0.6322	Remote Similarity	NPC470125
0.6296	Remote Similarity	NPC611303
0.6282	Remote Similarity	NPC476771
0.6277	Remote Similarity	NPC303694
0.6265	Remote Similarity	NPC66087
0.625	Remote Similarity	NPC12013
0.625	Remote Similarity	NPC245452
0.625	Remote Similarity	NPC483414
0.625	Remote Similarity	NPC11432
0.625	Remote Similarity	NPC483415
0.625	Remote Similarity	NPC477613
0.6235	Remote Similarity	NPC609888
0.6222	Remote Similarity	NPC135831
0.6216	Remote Similarity	NPC268668
0.6207	Remote Similarity	NPC255157
0.6207	Remote Similarity	NPC259896
0.6203	Remote Similarity	NPC238376
0.6203	Remote Similarity	NPC476772
0.618	Remote Similarity	NPC483416
0.6129	Remote Similarity	NPC203145
0.61	Remote Similarity	NPC241781
0.6098	Remote Similarity	NPC488071
0.6092	Remote Similarity	NPC65563
0.6092	Remote Similarity	NPC470949
0.6092	Remote Similarity	NPC150164
0.6071	Remote Similarity	NPC170052
0.6071	Remote Similarity	NPC135846
0.6067	Remote Similarity	NPC470443
0.6064	Remote Similarity	NPC189564
0.6049	Remote Similarity	NPC84362
0.6049	Remote Similarity	NPC349108
0.6044	Remote Similarity	NPC85751
0.6044	Remote Similarity	NPC19240
0.6044	Remote Similarity	NPC220173
0.6024	Remote Similarity	NPC85707
0.6023	Remote Similarity	NPC186816
0.6022	Remote Similarity	NPC214621
0.6022	Remote Similarity	NPC34267
0.6	Remote Similarity	NPC19709
0.6	Remote Similarity	NPC480444
0.5978	Remote Similarity	NPC221342
0.5978	Remote Similarity	NPC470445
0.5978	Remote Similarity	NPC476470
0.5976	Remote Similarity	NPC138927
0.5955	Remote Similarity	NPC296018
0.5955	Remote Similarity	NPC488074
0.5952	Remote Similarity	NPC209023
0.593	Remote Similarity	NPC251417
0.5926	Remote Similarity	NPC297987
0.5914	Remote Similarity	NPC602448
0.5904	Remote Similarity	NPC48093
0.59	Remote Similarity	NPC162394
0.587	Remote Similarity	NPC473073
0.5854	Remote Similarity	NPC488080
0.5854	Remote Similarity	NPC169977
0.5843	Remote Similarity	NPC473571
0.5843	Remote Similarity	NPC110941
0.5833	Remote Similarity	NPC259957
0.5833	Remote Similarity	NPC189913
0.5833	Remote Similarity	NPC224530
0.5824	Remote Similarity	NPC104883
0.5824	Remote Similarity	NPC72016
0.5824	Remote Similarity	NPC488679
0.5795	Remote Similarity	NPC196127
0.5795	Remote Similarity	NPC470405
0.5789	Remote Similarity	NPC89052
0.5778	Remote Similarity	NPC253521
0.5778	Remote Similarity	NPC488073
0.5778	Remote Similarity	NPC113836
0.5743	Remote Similarity	NPC488740
0.5743	Remote Similarity	NPC474522

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC15970 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5257
0.1-0.2	3835
0.2-0.3	45
0.3-0.4	6
0.4-0.5	5
0.5-0.6	0
0.6-0.7	1
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8182	Intermediate Similarity	NPD6797	Phase 2
0.6044	Remote Similarity	NPD7251	Phase 2

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data