Natural Product: ENC003895

NPs Basic Information

Download MOL File
Name
Lithocarin A
Molecular Formula C26H38O5
IUPAC Name*
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (4E,6E)-3,9-dihydroxy-2-methyldeca-4,6-dienoate
SMILES
C[C@H]1[C@@H](CCC2=CC(=O)C(=C(C)C)C[C@]12C)OC(=O)C(C)C(/C=C/C=C/CC(C)O)O
InChI
InChI=1S/C26H38O5/c1-16(2)21-15-26(6)19(5)24(13-12-20(26)14-23(21)29)31-25(30)18(4)22(28)11-9-7-8-10-17(3)27/h7-9,11,14,17-19,22,24,27-28H,10,12-13,15H2,1-6H3/b8-7+,11-9+/t17?,18?,19-,22?,24+,26+/m0/s1
InChIKey
JRJUFEPZJLDKBP-WMLCCDPLSA-N
Synonyms
Lithocarin A
CAS NA
PubChem CID 139590729
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: Eremophilane, 8,9-secoere

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: 430.6 ALogp: 4.4
HBD: 2 HBA: 5
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 2
Heavy Atoms: 31 QED Weighted: 0.339

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.699 MDCK Permeability: 0.00001750
Pgp-inhibitor: 0.759 Pgp-substrate: 0.944
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.183

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.288 Plasma Protein Binding (PPB): 85.17%
Volume Distribution (VD): 0.596 Fu: 8.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.217 CYP1A2-substrate: 0.752
CYP2C19-inhibitor: 0.44 CYP2C19-substrate: 0.903
CYP2C9-inhibitor: 0.224 CYP2C9-substrate: 0.976
CYP2D6-inhibitor: 0.865 CYP2D6-substrate: 0.879
CYP3A4-inhibitor: 0.794 CYP3A4-substrate: 0.716

ADMET: Excretion

Clearance (CL): 4.446 Half-life (T1/2): 0.412

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.394
Drug-inuced Liver Injury (DILI): 0.494 AMES Toxicity: 0.105
Rat Oral Acute Toxicity: 0.252 Maximum Recommended Daily Dose: 0.386
Skin Sensitization: 0.634 Carcinogencity: 0.434
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.872
*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.