Natural Product: ENC003682

NPs Basic Information

Download MOL File
Name
Tremulenolide D
Molecular Formula C15H22O2
IUPAC Name*
(6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
SMILES
C[C@@H]1CCC2=C(COC2=O)[C@@H]3[C@@H]1CC(C3)(C)C
InChI
InChI=1S/C15H22O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h9,11-12H,4-8H2,1-3H3/t9-,11-,12+/m1/s1
InChIKey
PNSDVYLOAYHPKJ-JLLWLGSASA-N
Synonyms
Tremulenolide D
CAS NA
PubChem CID 139586167
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: Diterpenoids
          • Direct Parent: Diterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 234.33 ALogp: 3.5
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.59

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.616 MDCK Permeability: 0.00002090
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.35 Plasma Protein Binding (PPB): 97.13%
Volume Distribution (VD): 3.203 Fu: 2.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.166 CYP1A2-substrate: 0.87
CYP2C19-inhibitor: 0.101 CYP2C19-substrate: 0.774
CYP2C9-inhibitor: 0.304 CYP2C9-substrate: 0.945
CYP2D6-inhibitor: 0.074 CYP2D6-substrate: 0.856
CYP3A4-inhibitor: 0.064 CYP3A4-substrate: 0.238

ADMET: Excretion

Clearance (CL): 10.406 Half-life (T1/2): 0.363

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.388
Drug-inuced Liver Injury (DILI): 0.178 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.817 Maximum Recommended Daily Dose: 0.607
Skin Sensitization: 0.301 Carcinogencity: 0.301
Eye Corrosion: 0.004 Eye Irritation: 0.024
Respiratory Toxicity: 0.917
*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.