Natural Product: ENC002108

NPs Basic Information

Download MOL File
Name
Solanapyrone B
Molecular Formula C18H24O4
IUPAC Name*
6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one
SMILES
C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C3=CC(=C(C(=O)O3)CO)OC
InChI
InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3/t11-,12+,13+,17+/m0/s1
InChIKey
YJHFAFJKTXEFDR-SFDCBXKLSA-N
Synonyms
Solanapyrone B; Solanapyrone E; 3-(hydroxymethyl)-4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2H-pyran-2-one; CHEBI:38235; Q27117416; 6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-(hydroxymethyl)-4-methoxypyran-2-one
CAS 88899-60-9
PubChem CID 11098743
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 304.4 ALogp: 3.7
HBD: 1 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.857

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.792 MDCK Permeability: 0.00003690
Pgp-inhibitor: 0.017 Pgp-substrate: 0.067
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.05
30% Bioavailability (F30%): 0.937

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.578 Plasma Protein Binding (PPB): 94.01%
Volume Distribution (VD): 1.559 Fu: 4.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.668 CYP1A2-substrate: 0.939
CYP2C19-inhibitor: 0.49 CYP2C19-substrate: 0.842
CYP2C9-inhibitor: 0.512 CYP2C9-substrate: 0.349
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.808
CYP3A4-inhibitor: 0.898 CYP3A4-substrate: 0.479

ADMET: Excretion

Clearance (CL): 6.904 Half-life (T1/2): 0.545

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.238
Drug-inuced Liver Injury (DILI): 0.762 AMES Toxicity: 0.027
Rat Oral Acute Toxicity: 0.433 Maximum Recommended Daily Dose: 0.074
Skin Sensitization: 0.105 Carcinogencity: 0.384
Eye Corrosion: 0.004 Eye Irritation: 0.078
Respiratory Toxicity: 0.911
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000866 0.746 D07GRH 0.253
ENC003708 0.671 D03DIG 0.250
ENC002059 0.613 D0T6RC 0.250
ENC000978 0.605 D0X5KF 0.238
ENC003756 0.541 D05GKD 0.237
ENC003771 0.365 D0R9VR 0.232
ENC003971 0.360 D0U0XD 0.227
ENC003767 0.333 D00ZFP 0.227
ENC002946 0.319 D0P0RX 0.225
ENC005476 0.319 D0D4HN 0.225
*Note: the compound similarity was calculated by RDKIT.