Natural Product: ENC004127

NPs Basic Information

Download MOL File
Name
Lithocarin B
Molecular Formula C28H40O6
IUPAC Name*
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (4E,6E)-9-acetyloxy-3-hydroxy-2-methyldeca-4,6-dienoate
SMILES
C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)OC(=O)C(C)C(/C=C/C=C/CC(C)OC(=O)C)O
InChI
InChI=1S/C28H40O6/c1-17(2)23-16-28(7)20(5)26(14-13-22(28)15-25(23)31)34-27(32)19(4)24(30)12-10-8-9-11-18(3)33-21(6)29/h8-10,12,15,18-20,23-24,26,30H,1,11,13-14,16H2,2-7H3/b9-8+,12-10+/t18?,19?,20-,23-,24?,26+,28+/m0/s1
InChIKey
JHCPVFZPASTLDV-CKEAXHSXSA-N
Synonyms
Lithocarin B
CAS NA
PubChem CID 146683442
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: 472.6 ALogp: 5.0
HBD: 1 HBA: 6
Rotatable Bonds: 11 Lipinski's rule of five: Accepted
Polar Surface Area: 89.9 Aromatic Rings: 2
Heavy Atoms: 34 QED Weighted: 0.28

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.611 MDCK Permeability: 0.00001330
Pgp-inhibitor: 0.945 Pgp-substrate: 0.338
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.138

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.688 Plasma Protein Binding (PPB): 80.88%
Volume Distribution (VD): 0.341 Fu: 15.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.051 CYP1A2-substrate: 0.077
CYP2C19-inhibitor: 0.341 CYP2C19-substrate: 0.832
CYP2C9-inhibitor: 0.26 CYP2C9-substrate: 0.968
CYP2D6-inhibitor: 0.599 CYP2D6-substrate: 0.767
CYP3A4-inhibitor: 0.882 CYP3A4-substrate: 0.693

ADMET: Excretion

Clearance (CL): 3.527 Half-life (T1/2): 0.411

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.719
Drug-inuced Liver Injury (DILI): 0.902 AMES Toxicity: 0.101
Rat Oral Acute Toxicity: 0.446 Maximum Recommended Daily Dose: 0.1
Skin Sensitization: 0.864 Carcinogencity: 0.845
Eye Corrosion: 0.004 Eye Irritation: 0.016
Respiratory Toxicity: 0.351
*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.