NPs Basic Information

Name
10-epi-gamma-Eudesmol
Molecular Formula C15H26O
IUPAC Name*
2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol
SMILES
CC1=C2C[C@@H](CC[C@@]2(CCC1)C)C(C)(C)O
InChI
InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1
InChIKey
WMOPMQRJLLIEJV-DOMZBBRYSA-N
Synonyms
10-epi-gamma-Eudesmol; epi-Eudesmol; 15051-81-7; 10-epi-eudesm-4-en-11-ol; 2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol; 2-((2R,4AS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-ol; 2-[(2R,4aS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-ol; epi-10- .gamma.-Eudesmol; SCHEMBL310948; CHEBI:62514; (-)-10-epi- .gamma.-eudesmol; ZINC15209455; AKOS032948531; (2R-trans)-1,2,3,4,4a,5,6,7-Octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol; 2-Naphthalenemethanol, 1,2,3,4,4a,5,6,7-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R-trans)-; C19893; Q27131975
CAS 15051-81-7
PubChem CID 6430754
ChEMBL ID NA
*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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 222.37 ALogp: 3.4
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.639

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.592 MDCK Permeability: 0.00001420
Pgp-inhibitor: 0.032 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.783
30% Bioavailability (F30%): 0.037

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.209 Plasma Protein Binding (PPB): 94.08%
Volume Distribution (VD): 1.5 Fu: 2.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.107 CYP1A2-substrate: 0.32
CYP2C19-inhibitor: 0.126 CYP2C19-substrate: 0.905
CYP2C9-inhibitor: 0.176 CYP2C9-substrate: 0.22
CYP2D6-inhibitor: 0.057 CYP2D6-substrate: 0.079
CYP3A4-inhibitor: 0.183 CYP3A4-substrate: 0.331

ADMET: Excretion

Clearance (CL): 10.989 Half-life (T1/2): 0.174

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.317
Drug-inuced Liver Injury (DILI): 0.035 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.032 Maximum Recommended Daily Dose: 0.176
Skin Sensitization: 0.392 Carcinogencity: 0.271
Eye Corrosion: 0.861 Eye Irritation: 0.887
Respiratory Toxicity: 0.94
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.