NPASS Compound

Natural Product: NPC77974

Natural Product ID	NPC77974
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	AZGBFPDCIYGQGD-BSJPTTOTSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001295] Hydroxysteroids [CHEMONTID:0003027] 3-hydroxysteroids [CHEMONTID:0003233] 3-beta-hydroxysteroids

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 80 83 0 0 0 0 0 0 0 0999 V2000 5.3194 -2.3195 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -1.6901 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 -0.2665 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 0.7626 -0.2347 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4625 0.9838 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -0.0875 -0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5666 -0.4526 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0456 0.4411 -0.3348 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9730 0.9203 -1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 1.0946 -1.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 -0.2112 -1.3138 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4134 -0.0071 -0.8911 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2895 -0.0329 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 0.6096 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 0.2060 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3242 0.8913 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7936 0.6105 1.2643 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2729 -0.6966 1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7613 -0.6231 1.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4039 -0.8548 0.2582 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1727 -2.1479 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 -1.0230 0.0471 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0909 -0.9662 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -0.1474 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 -0.5149 -0.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2671 -1.9634 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1911 0.6242 1.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 2.1434 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 2.0675 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 3.1287 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9551 -3.2338 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2978 -2.6731 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6237 -1.5822 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1782 -2.2177 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 -2.0080 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5009 0.0179 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7455 -0.1345 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 0.5786 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 1.8616 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 1.2745 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 -0.9608 -0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 -0.3896 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 0.4035 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0452 -1.3601 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 1.3578 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 0.1492 -2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 1.9096 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 1.9022 -1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 1.2369 -2.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 -1.0263 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 1.0124 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7845 0.6083 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 -1.0637 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 1.3718 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1156 0.5122 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2705 1.9791 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4561 1.4370 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7149 -1.5168 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5963 -0.7646 2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 -1.4357 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 0.3941 2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2385 -2.8272 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0986 -1.9466 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 -2.6531 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 -2.0235 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 -1.9817 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 -0.4626 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 0.9370 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 -0.3778 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -2.3461 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 -2.4964 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -2.2846 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 1.2565 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 2.4421 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3028 3.0986 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7027 1.7393 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 1.4594 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 3.6493 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 2.7239 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 3.9747 0.7112 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 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 17 27 1 0 4 28 1 0 28 29 1 0 28 30 1 0 25 8 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 0 2 35 1 0 3 36 1 0 3 37 1 0 4 38 1 1 5 39 1 0 5 40 1 0 6 41 1 6 7 42 1 0 7 43 1 0 7 44 1 0 8 45 1 1 9 46 1 0 9 47 1 0 10 48 1 0 10 49 1 0 11 50 1 6 12 51 1 1 13 52 1 0 13 53 1 0 14 54 1 0 16 55 1 0 16 56 1 0 17 57 1 1 18 58 1 0 18 59 1 0 19 60 1 0 19 61 1 0 21 62 1 0 21 63 1 0 21 64 1 0 22 65 1 6 23 66 1 0 23 67 1 0 24 68 1 0 24 69 1 0 26 70 1 0 26 71 1 0 26 72 1 0 27 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 29 77 1 0 30 78 1 0 30 79 1 0 30 80 1 0 M END

Standard InCHIKey	AZGBFPDCIYGQGD-BSJPTTOTSA-N
Standard InCHI	InChI=1S/C29H50O/c1-7-8-21(19(2)3)17-20(4)25-11-12-26-24-10-9-22-18-23(30)13-15-28(22,5)27(24)14-16-29(25,26)6/h9,19-21,23-27,30H,7-8,10-18H2,1-6H3/t20-,21-,23+,24-,25-,26-,27-,28+,29-/m1/s1
SMILES	CCC[C@H](C[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O)C(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
NPO17593	Pinus sylvestris	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1023/A:1025674116183]
NPO6836	Alpinia blepharocalyx	Species	Zingiberaceae	Eukaryota	seeds	Mengha, Yunnan Province, China	1991-Aug	PMID[11277741]
NPO6836	Alpinia blepharocalyx	Species	Zingiberaceae	Eukaryota	seeds	n.a.	n.a.	PMID[11325233]
NPO6836	Alpinia blepharocalyx	Species	Zingiberaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[11430002]
NPO3261	Aplysina archeri	Species	Aplysinidae	Eukaryota	n.a.	n.a.	n.a.	PMID[1324982]
NPO6457	Pinus strobus	Species	Pinaceae	Eukaryota	n.a.	heartwood	n.a.	PMID[13465274]
NPO17593	Pinus sylvestris	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1536925]
NPO14054	Penicillium janczewskii	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16180822]
NPO422	Euphorbia cornigera	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17512094]
NPO422	Euphorbia cornigera	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19376614]
NPO17593	Pinus sylvestris	Species	Pinaceae	Eukaryota	n.a.	seed	n.a.	PMID[24225786]
NPO2697	Monodora tenuifolia	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3509958]
NPO11747	Ocimum tenuiflorum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39073007]
NPO6836	Alpinia blepharocalyx	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9461664]
NPO5975	Aspergillus carneus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18993	Araiostegiella perdurans	Species	Davalliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3261	Aplysina archeri	Species	Aplysinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3554	Aonidiella aurantii	Species	Diaspididae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4564	Anguilla japonica	Species	Anguillidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5584	Aldisa sanguinea	Species	Dorididae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4274	Alcyonium utinomii	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24089	Alcea rosea	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6457	Pinus strobus	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6836	Alpinia blepharocalyx	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25760	Aspergillus striatus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1390	Melolontha melolontha	Species	Scarabaeidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5261	Sideroxylon cubense	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3743	Sideritis brevibracteata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4949	Salvia yosgadensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7606	Salacia lehmbachii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1489	Pseudoplexaura flagellosa	Species	Plexauridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8058	Pluchea odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17593	Pinus sylvestris	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14054	Penicillium janczewskii	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11747	Ocimum tenuiflorum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2993	Nototodarus sloanii	Species	Ommastrephidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2697	Monodora tenuifolia	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2408	Millettia laurentii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3408	Viguiera decurrens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3956	Maesa ramentacea	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7760	Macrolepiota neomastoidea	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO295	Kokoona reflexa	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2250	Hylocomium splendens	Species	Hylocomiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15487	Gymnopus confluens	Species	Omphalotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO422	Euphorbia cornigera	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO849	Euonymus tingens	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7007	Eucalyptus jenseni	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7449	Eleutherobia albiflora	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6231	Cortinarius odoratus	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1242	Balanops australiana	Species	Balanopaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17593	Pinus sylvestris	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4564	Anguilla japonica	Species	Anguillidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6836	Alpinia blepharocalyx	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4564	Anguilla japonica	Species	Anguillidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2408	Millettia laurentii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24089	Alcea rosea	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6836	Alpinia blepharocalyx	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17593	Pinus sylvestris	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17593	Pinus sylvestris	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24089	Alcea rosea	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2408	Millettia laurentii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO422	Euphorbia cornigera	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18993	Araiostegiella perdurans	Species	Davalliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5975	Aspergillus carneus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3261	Aplysina archeri	Species	Aplysinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO295	Kokoona reflexa	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2250	Hylocomium splendens	Species	Hylocomiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5261	Sideroxylon cubense	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7007	Eucalyptus jenseni	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7606	Salacia lehmbachii	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3956	Maesa ramentacea	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6231	Cortinarius odoratus	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2993	Nototodarus sloanii	Species	Ommastrephidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14054	Penicillium janczewskii	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17593	Pinus sylvestris	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2697	Monodora tenuifolia	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11747	Ocimum tenuiflorum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO849	Euonymus tingens	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1242	Balanops australiana	Species	Balanopaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1489	Pseudoplexaura flagellosa	Species	Plexauridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3408	Viguiera decurrens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4274	Alcyonium utinomii	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6457	Pinus strobus	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7760	Macrolepiota neomastoidea	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4564	Anguilla japonica	Species	Anguillidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3554	Aonidiella aurantii	Species	Diaspididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24089	Alcea rosea	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15487	Gymnopus confluens	Species	Omphalotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6836	Alpinia blepharocalyx	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5584	Aldisa sanguinea	Species	Dorididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25760	Aspergillus striatus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1390	Melolontha melolontha	Species	Scarabaeidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8058	Pluchea odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7449	Eleutherobia albiflora	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3743	Sideritis brevibracteata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4949	Salvia yosgadensis	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

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 NPC77974 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	22738
0.1-0.2	23706
0.2-0.3	3072
0.3-0.4	205
0.4-0.5	79
0.5-0.6	20
0.6-0.7	18
0.7-0.8	2
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8	Intermediate Similarity	NPC162742
0.8	Intermediate Similarity	NPC304309
0.8	Intermediate Similarity	NPC470228
0.7885	Intermediate Similarity	NPC230301
0.7843	Intermediate Similarity	NPC34019
0.75	Intermediate Similarity	NPC22105
0.75	Intermediate Similarity	NPC107059
0.7358	Intermediate Similarity	NPC136188
0.7358	Intermediate Similarity	NPC28657
0.7358	Intermediate Similarity	NPC474216
0.7222	Intermediate Similarity	NPC198968
0.7222	Intermediate Similarity	NPC285893
0.7222	Intermediate Similarity	NPC134847
0.7091	Intermediate Similarity	NPC241290
0.7091	Intermediate Similarity	NPC164840
0.7091	Intermediate Similarity	NPC484739
0.7091	Intermediate Similarity	NPC209944
0.7091	Intermediate Similarity	NPC264245
0.7091	Intermediate Similarity	NPC155986
0.7037	Intermediate Similarity	NPC154330
0.6964	Remote Similarity	NPC321381
0.6909	Remote Similarity	NPC113733
0.6852	Remote Similarity	NPC600590
0.6842	Remote Similarity	NPC472265
0.6842	Remote Similarity	NPC59453
0.6724	Remote Similarity	NPC603646
0.661	Remote Similarity	NPC473943
0.661	Remote Similarity	NPC155011
0.6545	Remote Similarity	NPC221758
0.65	Remote Similarity	NPC47761
0.65	Remote Similarity	NPC488870
0.6271	Remote Similarity	NPC33913
0.6207	Remote Similarity	NPC51014
0.6102	Remote Similarity	NPC328714
0.6066	Remote Similarity	NPC243985
0.6066	Remote Similarity	NPC280710
0.6066	Remote Similarity	NPC240650
0.6	Remote Similarity	NPC318495
0.5968	Remote Similarity	NPC474164
0.5926	Remote Similarity	NPC96319
0.5902	Remote Similarity	NPC477522
0.5862	Remote Similarity	NPC328313
0.5692	Remote Similarity	NPC601043
0.5692	Remote Similarity	NPC605412
0.5574	Remote Similarity	NPC87604
0.5484	Remote Similarity	NPC1272
0.5484	Remote Similarity	NPC470614
0.5424	Remote Similarity	NPC151519
0.5397	Remote Similarity	NPC474752
0.5397	Remote Similarity	NPC474683
0.5333	Remote Similarity	NPC20688
0.5323	Remote Similarity	NPC145879
0.5278	Remote Similarity	NPC3715
0.5254	Remote Similarity	NPC81306
0.5246	Remote Similarity	NPC76879
0.5246	Remote Similarity	NPC28862
0.5075	Remote Similarity	NPC474970
0.5075	Remote Similarity	NPC474189

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC77974 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7657
0.1-0.2	1333
0.2-0.3	128
0.3-0.4	25
0.4-0.5	2
0.5-0.6	2
0.6-0.7	1
0.7-0.8	2
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
0.7885	Intermediate Similarity	NPD7339	Approved
0.7358	Intermediate Similarity	NPD6942	Phase 4
0.6545	Remote Similarity	NPD4786	Phase 1
0.5926	Remote Similarity	NPD3701	Pre-clinical
0.5424	Remote Similarity	NPD3667	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