Structure

Physi-Chem Properties

Molecular Weight:  222.2
Volume:  257.037
LogP:  4.09
LogD:  3.269
LogS:  -2.997
# Rotatable Bonds:  0
TPSA:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  2
# Heavy Atoms:  1

MedChem Properties

QED Drug-Likeness Score:  0.613
Synthetic Accessibility Score:  4.057
Fsp3:  0.867
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Rejected
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.473
MDCK Permeability:  1.8115822967956774e-05
Pgp-inhibitor:  0.008
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.003
20% Bioavailability (F20%):  0.019
30% Bioavailability (F30%):  0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.459
Plasma Protein Binding (PPB):  70.97847747802734%
Volume Distribution (VD):  1.517
Pgp-substrate:  35.38584899902344%

ADMET: Metabolism

CYP1A2-inhibitor:  0.047
CYP1A2-substrate:  0.832
CYP2C19-inhibitor:  0.151
CYP2C19-substrate:  0.905
CYP2C9-inhibitor:  0.133
CYP2C9-substrate:  0.193
CYP2D6-inhibitor:  0.018
CYP2D6-substrate:  0.069
CYP3A4-inhibitor:  0.65
CYP3A4-substrate:  0.437

ADMET: Excretion

Clearance (CL):  9.046
Half-life (T1/2):  0.104

ADMET: Toxicity

hERG Blockers:  0.006
Human Hepatotoxicity (H-HT):  0.435
Drug-inuced Liver Injury (DILI):  0.028
AMES Toxicity:  0.003
Rat Oral Acute Toxicity:  0.064
Maximum Recommended Daily Dose:  0.625
Skin Sensitization:  0.249
Carcinogencity:  0.79
Eye Corrosion:  0.641
Eye Irritation:  0.414
Respiratory Toxicity:  0.972

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Similar NPs/Drugs  

  Natural Product: NPC218525

Natural Product ID:  NPC218525
Common Name*:   Widdrol
IUPAC Name:   (7S,9aS)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol
Synonyms:  
Standard InCHIKey:  BXGVVQADPFXGHD-LSDHHAIUSA-N
Standard InCHI:  InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m0/s1
SMILES:  CC1(C)CCC[C@@]2(C)CC[C@@](C)(CC=C12)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2253133
PubChem CID:   94334
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0004603] Organic oxygen compounds
      • [CHEMONTID:0000323] Organooxygen compounds
        • [CHEMONTID:0000129] Alcohols and polyols
          • [CHEMONTID:0001670] Tertiary alcohols

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO7904 Ganoderma applanatum Species Polyporaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(00)91122-1]
NPO17839 Machaerium mucronulatum Species Dolichopodidae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(00)94598-9]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. root n.a. DOI[10.2225/vol5-issue3-fulltext-4]
NPO210 Uvaria calamistrata Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[10075755]
NPO88 Rheum undulatum Species Polygonaceae Eukaryota rhizome n.a. n.a. PMID[10714491]
NPO210 Uvaria calamistrata Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[11000019]
NPO21302 Cladosporium herbarum Species Cladosporiaceae Eukaryota n.a. n.a. n.a. PMID[11325242]
NPO7174 Callyspongia truncata Species Callyspongiidae Eukaryota n.a. n.a. n.a. PMID[12088440]
NPO11248 Tachigalia paniculata n.a. n.a. n.a. leaves n.a. n.a. PMID[12444671]
NPO7174 Callyspongia truncata Species Callyspongiidae Eukaryota n.a. n.a. n.a. PMID[12713420]
NPO7090 Ammi majus Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15009205]
NPO21302 Cladosporium herbarum Species Cladosporiaceae Eukaryota n.a. n.a. n.a. PMID[16038560]
NPO7904 Ganoderma applanatum Species Polyporaceae Eukaryota n.a. Sri Lankan n.a. PMID[16933889]
NPO5105 Lagenaria siceraria Species Cucurbitaceae Eukaryota n.a. stem n.a. PMID[18310955]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. leaf n.a. PMID[18409045]
NPO29141 Panax ginseng Species Araliaceae Eukaryota flower buds n.a. n.a. PMID[19926279]
NPO10540 Passiflora incarnata Species Passifloraceae Eukaryota n.a. n.a. n.a. PMID[2026709]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. root n.a. PMID[2092947]
NPO29141 Panax ginseng Species Araliaceae Eukaryota berry n.a. n.a. PMID[21216145]
NPO1338 Arcangelisia gusanlung Species Menispermaceae Eukaryota n.a. stem n.a. PMID[21500777]
NPO29141 Panax ginseng Species Araliaceae Eukaryota leaves n.a. n.a. PMID[24290061]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[24968750]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[25152999]
NPO9604 Amycolatopsis lurida Species Pseudonocardiaceae Bacteria n.a. n.a. n.a. PMID[25323720]
NPO1533 Corynespora cassiicola Species Corynesporascaceae Eukaryota n.a. n.a. n.a. PMID[25594263]
NPO1533 Corynespora cassiicola Species Corynesporascaceae Eukaryota n.a. Xisha Islands coral reef in the South China Sea 2009-DEC PMID[25594263]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota rhizomes Liaoning province, China 2011-SEP PMID[25927664]
NPO29141 Panax ginseng Species Araliaceae Eukaryota stems-leaves n.a. n.a. PMID[26420067]
NPO16966 Leptospermum scoparium Species Myrtaceae Eukaryota n.a. n.a. n.a. PMID[26731565]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. stem n.a. PMID[27914541]
NPO7904 Ganoderma applanatum Species Polyporaceae Eukaryota n.a. n.a. n.a. PMID[27996259]
NPO29141 Panax ginseng Species Araliaceae Eukaryota Flower Buds n.a. n.a. PMID[28345906]
NPO18983 Cleidion brevipetiolatum Species Euphorbiaceae Eukaryota n.a. n.a. n.a. PMID[31419126]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[32129622]
NPO5105 Lagenaria siceraria Species Cucurbitaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO5105 Lagenaria siceraria Species Cucurbitaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO5105 Lagenaria siceraria Species Cucurbitaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO5105 Lagenaria siceraria Species Cucurbitaceae Eukaryota n.a. n.a. Database[FooDB]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota n.a. n.a. Database[FooDB]
NPO10540 Passiflora incarnata Species Passifloraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19127 Citrus tankan Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13963 Laurencia elata Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO6454 Delphinium tatsienense Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7090 Ammi majus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18306 Juniperus thurifera Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16293 Babylonia japonica Species Buccinidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4947 Tagetes minuta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17385 Magnolia acuminata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO4947 Tagetes minuta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15358 Entandrophragma cylindricum Species Meliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5314 Sargassum parvivesiculosum Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17385 Magnolia acuminata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7090 Ammi majus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19127 Citrus tankan Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17831 Millettia racemosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18306 Juniperus thurifera Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13963 Laurencia elata Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO6454 Delphinium tatsienense Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5764 Ophioglossum vulgatum Species Ophioglossaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO10540 Passiflora incarnata Species Passifloraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16293 Babylonia japonica Species Buccinidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7904 Ganoderma applanatum Species Polyporaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5105 Lagenaria siceraria Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO17385 Magnolia acuminata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7904 Ganoderma applanatum Species Polyporaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7090 Ammi majus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19127 Citrus tankan Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO6454 Delphinium tatsienense Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO88 Rheum undulatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17718 Artemisia schmidtiana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7174 Callyspongia truncata Species Callyspongiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21302 Cladosporium herbarum Species Cladosporiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12282 Parmelia conspersa Species Parmeliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18707 Allium ursinum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7604 Viguiera lanceolata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18575 Ochtodes crockeri Species Rhizophyllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7807 Polyporus sulphureus Species Polyporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15358 Entandrophragma cylindricum Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12072 Escallonia philippiana Species Escalloniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19057 Lentinellus omphalodes Species Auriscalpiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1533 Corynespora cassiicola Species Corynesporascaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18061 Anacystis cyanea n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO17709 Timonius kaniensis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11488 Alstonia muelleriana Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17068 Talaromyces wortmanni Species Trichocomaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7904 Ganoderma applanatum Species Polyporaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14255 Streptomyces flocculus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO9604 Amycolatopsis lurida Species Pseudonocardiaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO17802 Simmondsia chinensis Species Simmondsiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2553 Adenocarpus commutatus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4947 Tagetes minuta Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12684 Trigonella grandiflora Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1338 Arcangelisia gusanlung Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12001 Saccharomyces pastori Species Saccharomycetaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16293 Babylonia japonica Species Buccinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO731 Panax schinseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18983 Cleidion brevipetiolatum Species Euphorbiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6454 Delphinium tatsienense Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3746 Hesperocyparis nevadensis Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14354 Artemisia cina Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11603 Lathyrus macrorrhizus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5105 Lagenaria siceraria Species Cucurbitaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4112 Ficus fistulosa Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17190 Senecio erraticus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18847 Copaifera paupera Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19127 Citrus tankan Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5403 Fagus menziesii Species Fagaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19189 Brickellia pendula Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11677 Lactobacillus acidophilus Species Lactobacillaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO13568 Hypoxylon rubiginosum Species Xylariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19635 Coreopsis nodosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO421 Polygonum maritimum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21854 Pterocladiella tenuis Species Gelidiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8197 Scrophularia deserti Species Scrophulariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17831 Millettia racemosa Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10712 Tabebuia rosea Species Bignoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11248 Tachigalia paniculata n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO7998 Senecio paludaffinis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5260 Osteospermum thodei Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18242 Gleichenia glauca Species Gleicheniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13594 Hippocratea indica Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2247 Iphiona scabra Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25454 Plumbago europaea Species Plumbaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17839 Machaerium mucronulatum Species Dolichopodidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18306 Juniperus thurifera Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17596 Ficus maxima Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11642 Dacrydium cupressinum Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18805 Tripolium pannonicum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10540 Passiflora incarnata Species Passifloraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17385 Magnolia acuminata Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18377 Chaetomium retardatum Species Chaetomiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5764 Ophioglossum vulgatum Species Ophioglossaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15608 Tanacetum santolina Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12801 Aglaia meridionalis Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13963 Laurencia elata Species Rhodomelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7759 Penicillium nalgiovensis Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18520 Helipterum strictum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18173 Pyrocystis lunula Species Pyrocystaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3111 Daphnandra micrantha Species Atherospermataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16966 Leptospermum scoparium Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7090 Ammi majus Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17275 Chamaemelum scariosum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5189 Glycine tomentella Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5314 Sargassum parvivesiculosum Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16653 Matteuccia struthiopteris Species Onocleaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16829 Dunaliella acidophila Species Dunaliellaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO210 Uvaria calamistrata Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO88 Rheum undulatum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3050 Cladonia pseudodidyma Species Cladoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18792 Crotalaria lechnaultii Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22666 Haematococcus lacustris Species Haematococcaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23693 Alseodaphne semecarpifolia Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21938 Coleus carnosus Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16088 Streptomyces scabiei Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO9535 Cortinarius basirubescens Species Cortinariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13166 Nicotiana undulata Species Solanaceae 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 NP ID 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT635 Organism Botryotinia fuckeliana Botryotinia fuckeliana GI = 70.7 % PMID[471385]
NPT635 Organism Botryotinia fuckeliana Botryotinia fuckeliana GI = 60.0 % PMID[471385]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC218525 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.7869 Intermediate Similarity NPC81615
0.7833 Intermediate Similarity NPC135648
0.7759 Intermediate Similarity NPC179024
0.7759 Intermediate Similarity NPC39068
0.7679 Intermediate Similarity NPC179169
0.7679 Intermediate Similarity NPC306195
0.7679 Intermediate Similarity NPC181255
0.7679 Intermediate Similarity NPC157781
0.7679 Intermediate Similarity NPC35519
0.7667 Intermediate Similarity NPC469321
0.7627 Intermediate Similarity NPC278550
0.7544 Intermediate Similarity NPC192962
0.75 Intermediate Similarity NPC214584
0.75 Intermediate Similarity NPC279434
0.75 Intermediate Similarity NPC26906
0.7463 Intermediate Similarity NPC477792
0.746 Intermediate Similarity NPC290367
0.7458 Intermediate Similarity NPC264779
0.7458 Intermediate Similarity NPC274396
0.7419 Intermediate Similarity NPC194208
0.7419 Intermediate Similarity NPC475251
0.7419 Intermediate Similarity NPC79576
0.7419 Intermediate Similarity NPC282694
0.7377 Intermediate Similarity NPC5698
0.7368 Intermediate Similarity NPC177112
0.7368 Intermediate Similarity NPC71506
0.7321 Intermediate Similarity NPC329773
0.7302 Intermediate Similarity NPC174956
0.7273 Intermediate Similarity NPC100445
0.7273 Intermediate Similarity NPC94192
0.7273 Intermediate Similarity NPC208999
0.7258 Intermediate Similarity NPC240506
0.7258 Intermediate Similarity NPC252809
0.7258 Intermediate Similarity NPC323153
0.7213 Intermediate Similarity NPC189290
0.7213 Intermediate Similarity NPC475830
0.7213 Intermediate Similarity NPC474769
0.7188 Intermediate Similarity NPC225415
0.7167 Intermediate Similarity NPC48891
0.7164 Intermediate Similarity NPC473893
0.7164 Intermediate Similarity NPC476431
0.7143 Intermediate Similarity NPC41160
0.7143 Intermediate Similarity NPC210346
0.7121 Intermediate Similarity NPC114651
0.7121 Intermediate Similarity NPC136813
0.7115 Intermediate Similarity NPC188596
0.7077 Intermediate Similarity NPC205618
0.7077 Intermediate Similarity NPC469326
0.7077 Intermediate Similarity NPC261782
0.7077 Intermediate Similarity NPC163678
0.7059 Intermediate Similarity NPC475728
0.7059 Intermediate Similarity NPC92801
0.7059 Intermediate Similarity NPC145498
0.7031 Intermediate Similarity NPC133368
0.7031 Intermediate Similarity NPC474480
0.7031 Intermediate Similarity NPC211291
0.697 Remote Similarity NPC286669
0.697 Remote Similarity NPC476039
0.697 Remote Similarity NPC250977
0.697 Remote Similarity NPC149680
0.697 Remote Similarity NPC202017
0.697 Remote Similarity NPC222366
0.6957 Remote Similarity NPC167706
0.6957 Remote Similarity NPC242001
0.6957 Remote Similarity NPC164022
0.6935 Remote Similarity NPC10017
0.6923 Remote Similarity NPC96793
0.6923 Remote Similarity NPC323424
0.6912 Remote Similarity NPC474248
0.6875 Remote Similarity NPC274704
0.6866 Remote Similarity NPC171225
0.6866 Remote Similarity NPC197805
0.6866 Remote Similarity NPC96962
0.6866 Remote Similarity NPC68703
0.6866 Remote Similarity NPC69649
0.6857 Remote Similarity NPC247586
0.6857 Remote Similarity NPC471799
0.6825 Remote Similarity NPC122239
0.6818 Remote Similarity NPC64123
0.6812 Remote Similarity NPC34834
0.6806 Remote Similarity NPC61080
0.6806 Remote Similarity NPC265588
0.678 Remote Similarity NPC294358
0.678 Remote Similarity NPC40417
0.6769 Remote Similarity NPC473759
0.6769 Remote Similarity NPC279200
0.6769 Remote Similarity NPC474155
0.6769 Remote Similarity NPC83200
0.6765 Remote Similarity NPC96484
0.6765 Remote Similarity NPC167527
0.6765 Remote Similarity NPC471238
0.6765 Remote Similarity NPC216460
0.6765 Remote Similarity NPC32055
0.6765 Remote Similarity NPC160209
0.6761 Remote Similarity NPC477138
0.6761 Remote Similarity NPC78527
0.6761 Remote Similarity NPC329090
0.6761 Remote Similarity NPC27395
0.6761 Remote Similarity NPC201048
0.6761 Remote Similarity NPC471797
0.6761 Remote Similarity NPC22134
0.6761 Remote Similarity NPC476366
0.6761 Remote Similarity NPC243342
0.6724 Remote Similarity NPC131623
0.6721 Remote Similarity NPC67508
0.6721 Remote Similarity NPC84824
0.6719 Remote Similarity NPC176621
0.6719 Remote Similarity NPC66020
0.6716 Remote Similarity NPC476406
0.6716 Remote Similarity NPC267027
0.6716 Remote Similarity NPC230107
0.6714 Remote Similarity NPC41886
0.6714 Remote Similarity NPC84790
0.6714 Remote Similarity NPC110799
0.6714 Remote Similarity NPC471272
0.6714 Remote Similarity NPC242992
0.6712 Remote Similarity NPC283619
0.6712 Remote Similarity NPC155986
0.6712 Remote Similarity NPC318495
0.6712 Remote Similarity NPC198968
0.6667 Remote Similarity NPC269877
0.6667 Remote Similarity NPC285893
0.6667 Remote Similarity NPC477923
0.6667 Remote Similarity NPC66566
0.6667 Remote Similarity NPC28657
0.6667 Remote Similarity NPC165755
0.6667 Remote Similarity NPC110241
0.6667 Remote Similarity NPC144650
0.6667 Remote Similarity NPC291503
0.6667 Remote Similarity NPC162742
0.6667 Remote Similarity NPC101128
0.6667 Remote Similarity NPC328104
0.6667 Remote Similarity NPC309300
0.6667 Remote Similarity NPC133580
0.6667 Remote Similarity NPC107540
0.6667 Remote Similarity NPC167272
0.6667 Remote Similarity NPC288035
0.6667 Remote Similarity NPC22105
0.6667 Remote Similarity NPC230301
0.6667 Remote Similarity NPC32832
0.6667 Remote Similarity NPC136188
0.6667 Remote Similarity NPC134847
0.6667 Remote Similarity NPC304309
0.6667 Remote Similarity NPC474592
0.6667 Remote Similarity NPC319090
0.6667 Remote Similarity NPC144647
0.6667 Remote Similarity NPC471560
0.6622 Remote Similarity NPC297996
0.662 Remote Similarity NPC130665
0.662 Remote Similarity NPC474140
0.662 Remote Similarity NPC182717
0.662 Remote Similarity NPC265485
0.662 Remote Similarity NPC220939
0.662 Remote Similarity NPC68443
0.6618 Remote Similarity NPC474477
0.6618 Remote Similarity NPC472255
0.6618 Remote Similarity NPC82337
0.6618 Remote Similarity NPC472253
0.6615 Remote Similarity NPC63111
0.6615 Remote Similarity NPC469728
0.6607 Remote Similarity NPC87439
0.6607 Remote Similarity NPC210560
0.6607 Remote Similarity NPC165651
0.6607 Remote Similarity NPC24824
0.6575 Remote Similarity NPC106364
0.6575 Remote Similarity NPC321016
0.6575 Remote Similarity NPC113733
0.6575 Remote Similarity NPC240604
0.6575 Remote Similarity NPC167873
0.6575 Remote Similarity NPC477925
0.6575 Remote Similarity NPC315261
0.6575 Remote Similarity NPC1973
0.6575 Remote Similarity NPC321381
0.6575 Remote Similarity NPC107059
0.6575 Remote Similarity NPC274079
0.6575 Remote Similarity NPC96319
0.6575 Remote Similarity NPC300324
0.6575 Remote Similarity NPC470749
0.6571 Remote Similarity NPC49422
0.6571 Remote Similarity NPC9161
0.6571 Remote Similarity NPC471781
0.6567 Remote Similarity NPC208198
0.6567 Remote Similarity NPC238352
0.6567 Remote Similarity NPC287339
0.6567 Remote Similarity NPC172613
0.6567 Remote Similarity NPC477009
0.6567 Remote Similarity NPC258595
0.6567 Remote Similarity NPC60837
0.6567 Remote Similarity NPC471200
0.6567 Remote Similarity NPC61503
0.6567 Remote Similarity NPC282619
0.6567 Remote Similarity NPC2728
0.6567 Remote Similarity NPC11555
0.6562 Remote Similarity NPC184049
0.6562 Remote Similarity NPC99480
0.6552 Remote Similarity NPC294858
0.6545 Remote Similarity NPC15162
0.6533 Remote Similarity NPC291379
0.6533 Remote Similarity NPC328714
0.6533 Remote Similarity NPC233295

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC218525 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7 Intermediate Similarity NPD4784 Approved
0.7 Intermediate Similarity NPD4785 Approved
0.6957 Remote Similarity NPD4243 Approved
0.6912 Remote Similarity NPD1082 Approved
0.6761 Remote Similarity NPD6926 Approved
0.6761 Remote Similarity NPD6924 Approved
0.6667 Remote Similarity NPD4190 Phase 3
0.6667 Remote Similarity NPD6922 Approved
0.6667 Remote Similarity NPD5275 Approved
0.6667 Remote Similarity NPD6923 Approved
0.6667 Remote Similarity NPD6942 Approved
0.6667 Remote Similarity NPD7339 Approved
0.6575 Remote Similarity NPD3701 Clinical (unspecified phase)
0.6575 Remote Similarity NPD6933 Approved
0.6571 Remote Similarity NPD7144 Approved
0.6571 Remote Similarity NPD7143 Approved
0.6479 Remote Similarity NPD7150 Approved
0.6479 Remote Similarity NPD7151 Approved
0.6479 Remote Similarity NPD7152 Approved
0.6471 Remote Similarity NPD7331 Phase 2
0.6452 Remote Similarity NPD342 Phase 1
0.6429 Remote Similarity NPD791 Approved
0.6429 Remote Similarity NPD15 Approved
0.6364 Remote Similarity NPD368 Approved
0.6316 Remote Similarity NPD4195 Approved
0.6267 Remote Similarity NPD6932 Approved
0.6234 Remote Similarity NPD7509 Discontinued
0.6234 Remote Similarity NPD7525 Registered
0.6234 Remote Similarity NPD6931 Approved
0.6234 Remote Similarity NPD6930 Phase 2
0.6234 Remote Similarity NPD4695 Discontinued
0.6216 Remote Similarity NPD8264 Approved
0.6184 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6164 Remote Similarity NPD4732 Discontinued
0.6133 Remote Similarity NPD1346 Approved
0.6104 Remote Similarity NPD6929 Approved
0.6104 Remote Similarity NPD7645 Phase 2
0.6104 Remote Similarity NPD6683 Phase 2
0.6094 Remote Similarity NPD4219 Approved
0.6087 Remote Similarity NPD7341 Phase 2
0.6076 Remote Similarity NPD4223 Phase 3
0.6076 Remote Similarity NPD4221 Approved
0.6076 Remote Similarity NPD3667 Approved
0.6053 Remote Similarity NPD5776 Phase 2
0.6053 Remote Similarity NPD6925 Approved
0.6026 Remote Similarity NPD7332 Phase 2
0.6026 Remote Similarity NPD4748 Discontinued
0.6026 Remote Similarity NPD7514 Phase 3
0.6 Remote Similarity NPD6695 Phase 3
0.5974 Remote Similarity NPD7145 Approved
0.5949 Remote Similarity NPD6898 Phase 1
0.5926 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5926 Remote Similarity NPD4786 Approved
0.5926 Remote Similarity NPD4197 Approved
0.5904 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5854 Remote Similarity NPD6893 Approved
0.5854 Remote Similarity NPD5329 Approved
0.5854 Remote Similarity NPD1696 Phase 3
0.5797 Remote Similarity NPD2664 Clinical (unspecified phase)
0.5789 Remote Similarity NPD1799 Clinical (unspecified phase)
0.5783 Remote Similarity NPD4689 Approved
0.5783 Remote Similarity NPD3574 Clinical (unspecified phase)
0.5783 Remote Similarity NPD5690 Phase 2
0.5783 Remote Similarity NPD4690 Approved
0.5783 Remote Similarity NPD4694 Approved
0.5783 Remote Similarity NPD4688 Approved
0.5783 Remote Similarity NPD5205 Approved
0.5783 Remote Similarity NPD4138 Approved
0.5783 Remote Similarity NPD4623 Approved
0.5783 Remote Similarity NPD5280 Approved
0.5783 Remote Similarity NPD4693 Phase 3
0.5783 Remote Similarity NPD4519 Discontinued
0.5769 Remote Similarity NPD3617 Approved
0.5763 Remote Similarity NPD388 Approved
0.5763 Remote Similarity NPD386 Approved
0.575 Remote Similarity NPD4692 Approved
0.575 Remote Similarity NPD6902 Approved
0.575 Remote Similarity NPD4139 Approved
0.5732 Remote Similarity NPD3666 Approved
0.5732 Remote Similarity NPD3665 Phase 1
0.5732 Remote Similarity NPD3133 Approved
0.5714 Remote Similarity NPD7750 Discontinued
0.5714 Remote Similarity NPD7524 Approved
0.5652 Remote Similarity NPD4194 Approved
0.5652 Remote Similarity NPD4191 Approved
0.5652 Remote Similarity NPD4193 Approved
0.5652 Remote Similarity NPD4192 Approved
0.5647 Remote Similarity NPD4722 Approved
0.5647 Remote Similarity NPD4723 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

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