Natural Product: ENC002124

NPs Basic Information

Download MOL File
Name
cyperusol C
Molecular Formula C15H26O2
IUPAC Name*
(1R,4R,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
SMILES
CC(=C)[C@@H]1CC[C@]2([C@@H](CC[C@@]([C@@H]2C1)(C)O)O)C
InChI
InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3)12(9-11)15(4,17)8-6-13(14)16/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15-/m1/s1
InChIKey
LGKGTMWCBFNQHP-KJWHEZOQSA-N
Synonyms
cyperusol C; CHEBI:69847; CHEMBL465340; SCHEMBL19714786; (1R,4R,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol; Q27138186
CAS NA
PubChem CID 11230158
ChEMBL ID CHEMBL465340
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Eudesmane, isoeudesmane o

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: 238.37 ALogp: 3.1
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.684

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.641 MDCK Permeability: 0.00002750
Pgp-inhibitor: 0 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.049
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.122 Plasma Protein Binding (PPB): 76.20%
Volume Distribution (VD): 1.31 Fu: 26.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.477
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.851
CYP2C9-inhibitor: 0.048 CYP2C9-substrate: 0.761
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.781
CYP3A4-inhibitor: 0.047 CYP3A4-substrate: 0.213

ADMET: Excretion

Clearance (CL): 5.393 Half-life (T1/2): 0.602

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.057
Drug-inuced Liver Injury (DILI): 0.033 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.081 Maximum Recommended Daily Dose: 0.845
Skin Sensitization: 0.396 Carcinogencity: 0.027
Eye Corrosion: 0.944 Eye Irritation: 0.988
Respiratory Toxicity: 0.82
*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
ENC002051 0.607 D00VZZ 0.313
ENC005066 0.607 D06XMU 0.300
ENC005497 0.607 D04DJN 0.300
ENC000332 0.410 D04VIS 0.299
ENC001836 0.410 D0B4RU 0.298
ENC002073 0.410 D03XOC 0.287
ENC001814 0.396 D07QKN 0.283
ENC000411 0.396 D0L2LS 0.279
ENC001079 0.387 D0G3SH 0.271
ENC001893 0.375 D03ZTE 0.271
*Note: the compound similarity was calculated by RDKIT.