NPASS Compound

Natural Product: NPC295110

Natural Product ID	NPC295110
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Digitoxigenin
IUPAC Name	3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Synonyms	Digitoxigenin; Digoxigenin; Uzarigenin
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1453
PubChem CID	4369270
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001125] Steroid lactones [CHEMONTID:0001555] Cardenolides 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 61 65 0 0 0 0 0 0 0 0999 V2000 2.3185 -2.0599 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1305 -0.5916 -0.2774 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4195 -0.4194 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 -0.2701 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 1.1073 -1.5559 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6184 1.4272 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1283 0.2015 0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6816 0.6108 1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 1.2263 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 0.0989 1.3061 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6847 -0.1633 -0.1100 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1937 -1.2628 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -1.7077 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 -0.5385 0.9173 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0355 -1.0028 1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 0.3891 -0.1298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7393 1.6846 0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 1.7788 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 0.3814 1.6894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1095 0.1161 3.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -0.0426 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4158 -1.1744 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 -1.2343 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4608 -2.1711 -1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6497 -0.0351 -2.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5706 0.7519 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7015 1.1769 -1.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -2.4687 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 -2.6779 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3072 -2.1867 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 -1.2055 -2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9697 0.5838 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4933 -1.0577 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -0.3096 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 1.8545 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 1.8846 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 2.2061 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -0.4537 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.3032 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 1.3290 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 1.9674 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 1.6295 2.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7093 -0.7982 1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 0.7641 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 -2.1694 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7203 -0.9686 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 -2.3722 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 -2.2856 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -0.6239 2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -2.1012 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 -0.5213 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 0.5928 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 2.5453 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 1.5253 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 2.4259 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 2.2779 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 0.9416 3.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1954 -2.0572 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 0.8517 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8433 1.7469 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 1.1572 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 0 9 10 1 0 10 11 1 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 1 16 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 5 27 1 0 7 2 1 0 19 10 1 0 26 21 1 0 11 2 1 0 19 14 1 0 1 28 1 0 1 29 1 0 1 30 1 0 3 31 1 0 3 32 1 0 4 33 1 0 4 34 1 0 5 35 1 6 6 36 1 0 6 37 1 0 7 38 1 1 8 39 1 0 8 40 1 0 9 41 1 0 9 42 1 0 10 43 1 1 11 44 1 6 12 45 1 0 12 46 1 0 13 47 1 0 13 48 1 0 15 49 1 0 15 50 1 0 15 51 1 0 16 52 1 6 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 20 57 1 0 22 58 1 0 26 59 1 0 26 60 1 0 27 61 1 0 M END

Standard InCHIKey	XZTUSOXSLKTKJQ-CESUGQOBSA-N
Standard InCHI	InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
SMILES	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)C1=CC(=O)OC1)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
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s00253-012-4489-y]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0176-1617(89)80112-9]
NPO13325	Plantago lanceolata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1038/ncomms4886]
NPO26266	Isodon japonicus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1039/C39730000707]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1093/oxfordjournals.pcp.a076462]
NPO1071	Parerythropodium fulvum	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[11277760]
NPO32958	Streptocaulon juventas	Species	Apocynaceae	Eukaryota	n.a.	Vietnamese	n.a.	PMID[14640513]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	leaves	Niigata City, Niigata Province, Japan	2000-Nov	PMID[15730243]
NPO9165	Asclepias curassavica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16252914]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	leaves	n.a.	n.a.	PMID[16933868]
NPO30295	Calotropis gigantea	Species	Apocynaceae	Eukaryota	leaves	n.a.	n.a.	PMID[16933890]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17253842]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	stems and twigs	Niigata City, Niigata Province, Japan	2001-NOV	PMID[17595134]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	stems and twigs	n.a.	n.a.	PMID[17595134]
NPO26266	Isodon japonicus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18491868]
NPO30295	Calotropis gigantea	Species	Apocynaceae	Eukaryota	n.a.	root	n.a.	PMID[19052526]
NPO9165	Asclepias curassavica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19251412]
NPO3936	Malva sylvestris	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19731587]
NPO3447	Beaumontia murtonii	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28598616]
NPO40841	Eugenia operculata	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[28598616]
NPO30295	Calotropis gigantea	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28817274]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29693393]
NPO32958	Streptocaulon juventas	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31120251]
NPO30295	Calotropis gigantea	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31967821]
NPO30295	Calotropis gigantea	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32649211]
NPO9165	Asclepias curassavica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37375900]
NPO3936	Malva sylvestris	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37726667]
NPO3936	Malva sylvestris	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39382805]
NPO32604	asclepias fructicosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3981544]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	Leaves; Stems	n.a.	n.a.	PMID[9214727]
NPO30295	Calotropis gigantea	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9548837]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9834166]
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO30295	Calotropis gigantea	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8545	Hyssopus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6190	Angelica archangelica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2518	Crinum kirkii	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2361	Aconitum brevicalcaratum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3146	Ammodendron conollyi	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO351	Cirsium dipsacolepis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6377	Cocculus diversifolius	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1607	Croton rhamnifolius	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5980	Eria subsessilis	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5591	Fucus spiralis	Species	Fucaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2747	Hypericum triquetrifolium	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26266	Isodon japonicus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8472	Knightia deplanchei	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3936	Malva sylvestris	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3664	Mesembryanthemum anatomicum	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6520	Myrica multiflora	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4082	Ophiarthrum elegans	Species	Ophiocomidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1071	Parerythropodium fulvum	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13325	Plantago lanceolata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8840	Ptilidium ciliare	Species	Ptilidiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7097	Rhynchosporium orthosporum	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20132	Scutellaria seleriana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6974	Solanum racemigerum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5197	Streptomyces eurythermus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO715	Teucrium pestalozzae	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6776	Trifolium apertum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15583	Tripodanthus acutifolius	Species	Loranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1308	Veronica pectinata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8585	Verpa digitaliformis	Species	Morchellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4253	Viguiera annua	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9165	Asclepias curassavica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9296	Lonicera periclymenum	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8545	Hyssopus officinalis	Species	Lamiaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO8545	Hyssopus officinalis	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8545	Hyssopus officinalis	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8545	Hyssopus officinalis	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO8545	Hyssopus officinalis	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO6520	Myrica multiflora	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13325	Plantago lanceolata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6190	Angelica archangelica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2747	Hypericum triquetrifolium	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9165	Asclepias curassavica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3664	Mesembryanthemum anatomicum	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3936	Malva sylvestris	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8545	Hyssopus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO6190	Angelica archangelica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13325	Plantago lanceolata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3936	Malva sylvestris	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2518	Crinum kirkii	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9165	Asclepias curassavica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6520	Myrica multiflora	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3664	Mesembryanthemum anatomicum	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2747	Hypericum triquetrifolium	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6190	Angelica archangelica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO15583	Tripodanthus acutifolius	Species	Loranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1071	Parerythropodium fulvum	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO351	Cirsium dipsacolepis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5197	Streptomyces eurythermus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO6776	Trifolium apertum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2361	Aconitum brevicalcaratum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4082	Ophiarthrum elegans	Species	Ophiocomidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2342	Cytisus scoparius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8840	Ptilidium ciliare	Species	Ptilidiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26266	Isodon japonicus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5591	Fucus spiralis	Species	Fucaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20132	Scutellaria seleriana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2747	Hypericum triquetrifolium	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO715	Teucrium pestalozzae	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8472	Knightia deplanchei	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3936	Malva sylvestris	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3664	Mesembryanthemum anatomicum	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8585	Verpa digitaliformis	Species	Morchellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6377	Cocculus diversifolius	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7097	Rhynchosporium orthosporum	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6974	Solanum racemigerum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13325	Plantago lanceolata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1607	Croton rhamnifolius	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6520	Myrica multiflora	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5980	Eria subsessilis	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9165	Asclepias curassavica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3146	Ammodendron conollyi	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2518	Crinum kirkii	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4253	Viguiera annua	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1308	Veronica pectinata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10021	Nerium oleander	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22245	Digitalis lanata	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6190	Angelica archangelica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4443	Digitalis purpurea	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3447	Beaumontia murtonii	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9296	Lonicera periclymenum	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8545	Hyssopus officinalis	Species	Lamiaceae	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
IC50	50
Potency	26
Activity	6
AC50	3
Inhibition	9
IC50 ratio	8
Relative Ki	1
Ki	2
Ratio IC50	1
GI50	59
Inhibition index	1
In vitro activity	2
CC50	2
ID50	2
Increase (Emax)	1
Emax	3
EC50	4
Dose	3
Delta F75	1
Relative ionotropic activity	2

Activity Type	# Activity
Individual protein	22
Cell line	89
Single protein	2
Organism	20
Protein complex	7
Others	43
Non-molecular	2
Tissue	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	259.3	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	70794.6	nM	PubChem BioAssay data set
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT210	Individual protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	n.a.	477.5	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	163.6	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	6513.1	nM	PubChem BioAssay data set
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	501.2	nM	PubChem BioAssay data set
NPT1283	Individual protein	Paired box protein Pax-8	Homo sapiens	AC50	=	1380.0	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	206.0	nM	PubChem BioAssay data set
NPT537	Individual protein	Ras-related protein Rab-9A	Homo sapiens	Potency	=	1258.9	nM	PubChem BioAssay data set
NPT3811	Individual protein	Sodium/potassium-transporting ATPase alpha-1 chain	Canis lupus familiaris	IC50	=	500.0	nM	PMID[10882359]
NPT538	Individual protein	Niemann-Pick C1 protein	Homo sapiens	Potency	=	1258.9	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	89125.1	nM	PubChem BioAssay data set
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	2.594	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	18.85	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-6.4	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT3969	Individual protein	Potassium-transporting ATPase alpha chain 2	Homo sapiens	IC50	=	80.0	nM	PMID[9685243]
NPT902	Individual protein	UDP-glucuronosyltransferase 1A4	Homo sapiens	Activity	=	0.0	pm/min/mg	PMID[10836148]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	517.4	nM	PubChem BioAssay data set
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	-17.77	%	PMID[38318365]
NPT2890	Protein complex	Sodium/potassium-transporting ATPase	Homo sapiens	IC50	=	500.0	nM	PMID[12904068]
NPT2890	Protein complex	Sodium/potassium-transporting ATPase	Homo sapiens	IC50	=	63.0	nM	PMID[11689068]
NPT2890	Protein complex	Sodium/potassium-transporting ATPase	Homo sapiens	IC50	=	250.0	nM	PMID[11754591]
NPT2890	Protein complex	Sodium/potassium-transporting ATPase	Homo sapiens	IC50	=	8.0	nM	PMID[8421289]
NPT2890	Protein complex	Sodium/potassium-transporting ATPase	Homo sapiens	IC50	=	120.0	nM	PMID[3020248]
NPT2890	Protein complex	Sodium/potassium-transporting ATPase	Homo sapiens	IC50	=	20.0	nM	PMID[1895297]
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	517.1	nM	PubChem BioAssay data set
NPT5	Individual protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	4466.8	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	1122.0	nM	PubChem BioAssay data set

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1475	Cell line	WI-38 VA13	Homo sapiens	IC50	=	1900000.0	nM	PMID[17595134]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	18000000.0	nM	PMID[17595134]
NPT81	Cell line	A549	Homo sapiens	IC50	=	620.0	nM	PMID[17595134]
NPT81	Cell line	A549	Homo sapiens	IC50	>	316000.0	nM	PMID[17595134]
NPT81	Cell line	A549	Homo sapiens	IC50	=	0.24	ug.mL-1	PMID[16252914]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	1.9	ug.mL-1	PMID[16252914]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	1.69	ug.mL-1	PMID[16252914]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	0.12	ug.mL-1	PMID[16252914]
NPT384	Cell line	TK-10	Homo sapiens	IC50	=	76.5	nM	PMID[16309315]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	194.4	nM	PMID[16309315]
NPT398	Cell line	UACC-62	Homo sapiens	IC50	=	348.8	nM	PMID[16309315]
NPT453	Cell line	HT-1080	Homo sapiens	IC50	=	1500.0	nM	PMID[14640513]
NPT91	Cell line	KB	Homo sapiens	IC50	=	9610.0	nM	PMID[16933890]
NPT639	Cell line	NCI-H187	Homo sapiens	IC50	=	9770.0	nM	PMID[16933890]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	600.0	nM	PMID[21421322]
NPT189	Cell line	Vero	Chlorocebus aethiops	IC50	<	50.0	nM	PubChem BioAssay data set
NPT65	Cell line	HepG2	Homo sapiens	Potency	n.a.	707.9	nM	PubChem BioAssay data set
NPT367	Cell line	MDA-N	Homo sapiens	GI50	n.a.	168.27	nM	PubChem BioAssay data set
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	34.91	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	12.47	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	33.81	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	116.95	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	52.36	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	188.36	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	35.65	nM	PubChem BioAssay data set
NPT90	Cell line	DU-145	Homo sapiens	GI50	n.a.	39.99	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	44.67	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	61.52	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	125.31	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	53.58	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	10.0	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	36.73	nM	PubChem BioAssay data set
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	114.82	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	39.99	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	199.07	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	147.23	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	590.2	nM	PubChem BioAssay data set
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	n.a.	774.46	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	851.14	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	53.09	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	94.41	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	118.3	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	10.0	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	712.85	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	225.94	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	169.04	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	75.68	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	66.22	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	54.7	nM	PubChem BioAssay data set
NPT457	Cell line	BT-549	Homo sapiens	GI50	n.a.	37.24	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	320.63	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	234.96	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	18.32	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	299.23	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	25.12	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	101.39	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	36.73	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	87.3	nM	PubChem BioAssay data set
NPT306	Cell line	PC-3	Homo sapiens	GI50	n.a.	148.94	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	110.66	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	16.79	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	GI50	n.a.	291.74	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	359.75	nM	PubChem BioAssay data set
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	n.a.	217.27	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	35.73	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	66.83	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	47.32	nM	PubChem BioAssay data set
NPT402	Cell line	Hs-578T	Homo sapiens	GI50	n.a.	67.3	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	44.67	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	303.39	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	29.72	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	1273.5	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	208.93	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	568.85	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	439.54	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	14.45	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	9100.0	nM	PMID[22316168]
NPT396	Cell line	T47D	Homo sapiens	IC50	=	2530.0	nM	PMID[22316168]
NPT134	Cell line	SK-BR-3	Homo sapiens	IC50	=	4420.0	nM	PMID[22316168]
NPT402	Cell line	Hs-578T	Homo sapiens	IC50	=	1022.0	nM	PMID[22316168]
NPT402	Cell line	Hs-578T	Homo sapiens	IC50	=	92300.0	nM	PMID[22316168]
NPT81	Cell line	A549	Homo sapiens	IC50	=	1680.0	nM	PMID[30798081]
NPT180	Cell line	HCT-8	Homo sapiens	IC50	=	2480.0	nM	PMID[30798081]
NPT858	Cell line	LNCaP	Homo sapiens	IC50	=	3700.0	nM	PMID[30798081]
NPT306	Cell line	PC-3	Homo sapiens	IC50	=	2410.0	nM	PMID[30798081]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	920.0	nM	PMID[30798081]
NPT171	Cell line	MRC5	Homo sapiens	IC50	=	1160.0	nM	PMID[30798081]
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	n.a.	1450.0	nM	PubChem BioAssay data set
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	=	27540.0	nM	PMID[30798081]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition index	=	0.2572	n.a.	DOI[10.1101/2020.04.03.023846]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	60.03	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.17	%	DOI[10.6019/CHEMBL4495565]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	60.0	%	PMID[9341924]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	8950.0	nM	PMID[16933890]
NPT2858	Tissue	Left atrium	Cavia porcellus	Activity	=	130.0	%	PMID[146738]
NPT2254	Organism	Schistosoma mansoni	Schistosoma mansoni	In vitro activity	n.a.	n.a.	n.a.	Using ChEMBL to complement schistosome drug discovery
NPT897	Others	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	1800.0	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	16.0	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	14.0	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	Relative Ki	=	2.0	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	Ki	=	1000.0	nM	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	Ki	=	880.0	nM	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	4900.0	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	4.1	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	6.7	n.a.	PMID[12109909]
NPT897	Others	Monoclonal antibody (mAb)	n.a.	IC50 ratio	=	3.6	n.a.	PMID[12109909]
NPT2	Others	Unspecified	n.a.	IC50	=	117.0	nM	PMID[6321733]
NPT2	Others	Unspecified	n.a.	IC50	=	63.1	nM	DOI[10.1016/S0960-894X(97)00039-5]
NPT2	Others	Unspecified	n.a.	IC50	=	0.00087	ug.mL-1	PMID[12459012]
NPT2	Others	Unspecified	n.a.	IC50	=	0.0092	ug.mL-1	PMID[12459012]
NPT2	Others	Unspecified	n.a.	Activity	=	86.0	%	PMID[17595134]
NPT2	Others	Unspecified	n.a.	Activity	=	74.0	%	PMID[17595134]
NPT2	Others	Unspecified	n.a.	Activity	=	66.0	%	PMID[17595134]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	23000.0	n.a.	PMID[2089119]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	231.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	AC50	=	467.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2059.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	<	160.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	>	80000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	3530.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	670.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	AC50	=	233.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	199.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	794.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	631.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1995.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	259.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	1122.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	366.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	350.0	nM	PMID[222907]
NPT2	Others	Unspecified	n.a.	Inhibition	=	60.0	%	PMID[146738]
NPT2	Others	Unspecified	n.a.	Inhibition	=	0.0	%	PMID[146738]
NPT2	Others	Unspecified	n.a.	IC50	=	460.0	nM	PMID[141522]
NPT2	Others	Unspecified	n.a.	IC50	=	500.0	nM	PMID[141522]
NPT2	Others	Unspecified	n.a.	ID50	=	0.096	umol	PMID[214561]
NPT2	Others	Unspecified	n.a.	ID50	=	0.035	umol	PMID[214561]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT938	Organism	Cavia porcellus	Cavia porcellus	Increase (Emax)	=	200.0	%	PMID[11754591]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Emax	=	3.0	uM	PMID[9341924]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	570.0	nM	PMID[10882359]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Dose	=	0.38	uM	PMID[3950906]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Dose	=	0.64	uM	PMID[3950906]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Dose	=	2.5	uM	PMID[3950906]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Emax	=	200.0	%	PMID[9341924]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	600.0	nM	PMID[9341924]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Delta F75	=	0.0000011	M l-1	PMID[7143360]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Relative ionotropic activity	=	1.0	n.a.	PMID[3981544]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Relative ionotropic activity	=	1.2	n.a.	PMID[3981544]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	57.0	nM	PMID[11689068]

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 NPC295110 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	11121
0.1-0.2	32712
0.2-0.3	5601
0.3-0.4	204
0.4-0.5	149
0.5-0.6	48
0.6-0.7	10
0.7-0.8	0
0.8-0.85	2
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	NPC268829
0.8	Intermediate Similarity	NPC222875
0.8	Intermediate Similarity	NPC25177
0.7833	Intermediate Similarity	NPC160583
0.7833	Intermediate Similarity	NPC189588
0.7797	Intermediate Similarity	NPC220217
0.7377	Intermediate Similarity	NPC187302
0.697	Remote Similarity	NPC119855
0.6719	Remote Similarity	NPC196931
0.6719	Remote Similarity	NPC480913
0.6667	Remote Similarity	NPC97487
0.6462	Remote Similarity	NPC10232
0.6418	Remote Similarity	NPC196471
0.6364	Remote Similarity	NPC72772
0.6216	Remote Similarity	NPC99620
0.6216	Remote Similarity	NPC471633
0.6053	Remote Similarity	NPC5311
0.5974	Remote Similarity	NPC199428
0.5974	Remote Similarity	NPC84949
0.5974	Remote Similarity	NPC109448
0.5974	Remote Similarity	NPC480562
0.5974	Remote Similarity	NPC74945
0.5974	Remote Similarity	NPC310341
0.5974	Remote Similarity	NPC31354
0.5974	Remote Similarity	NPC69576
0.5823	Remote Similarity	NPC484202
0.5823	Remote Similarity	NPC93883
0.5821	Remote Similarity	NPC186668
0.5679	Remote Similarity	NPC72260
0.5584	Remote Similarity	NPC473852
0.5542	Remote Similarity	NPC30483
0.5542	Remote Similarity	NPC470897
0.5513	Remote Similarity	NPC196429
0.5476	Remote Similarity	NPC236973
0.5476	Remote Similarity	NPC292467
0.5443	Remote Similarity	NPC469750
0.5443	Remote Similarity	NPC77299
0.5443	Remote Similarity	NPC480906
0.5443	Remote Similarity	NPC480915
0.5375	Remote Similarity	NPC76572
0.5375	Remote Similarity	NPC193382
0.5375	Remote Similarity	NPC480914
0.5309	Remote Similarity	NPC253456
0.5309	Remote Similarity	NPC159338
0.5309	Remote Similarity	NPC88668
0.5309	Remote Similarity	NPC250556
0.5303	Remote Similarity	NPC481201
0.5301	Remote Similarity	NPC329905
0.5301	Remote Similarity	NPC488161
0.5301	Remote Similarity	NPC16569
0.5287	Remote Similarity	NPC486143
0.5287	Remote Similarity	NPC55532
0.5287	Remote Similarity	NPC486142
0.5287	Remote Similarity	NPC486149
0.5244	Remote Similarity	NPC483822
0.5244	Remote Similarity	NPC277374
0.5244	Remote Similarity	NPC305574
0.5185	Remote Similarity	NPC243196
0.5169	Remote Similarity	NPC486146
0.5135	Remote Similarity	NPC475030
0.5122	Remote Similarity	NPC146456
0.5122	Remote Similarity	NPC171619
0.5119	Remote Similarity	NPC480907
0.5063	Remote Similarity	NPC158344
0.5063	Remote Similarity	NPC474418

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC295110 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5480
0.1-0.2	3459
0.2-0.3	177
0.3-0.4	12
0.4-0.5	19
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
0.5679	Remote Similarity	NPD8294	Phase 4
0.5309	Remote Similarity	NPD7507	Pre-clinical
0.5287	Remote Similarity	NPD8377	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