Natural Product: ENC004660

NPs Basic Information

Download MOL File
Name
Eremofortin J
Molecular Formula C26H40O5
IUPAC Name*
(6-hydroxy-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)3,9-dihydroxy-2-methyldeca-4,6-dienoate
SMILES
C=C(C)C1CC2(C)C(=CC1O)CCC(OC(=O)C(C)C(O)C=CC=CCC(C)O)C2C
InChI
InChI=1S/C26H40O5/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/h7-9,11,14,17-19,21-24,27-29H,1,10,12-13,15H2,2-6H3/b8-7+,11-9+/t17-,18+,19+,21+,22+,23-,24-,26-/m1/s1
InChIKey
QLOHOILEZBAWOV-XVNISSNUSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 432.6 ALogp: 4.1
HBD: 3 HBA: 5
Rotatable Bonds: 8 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 31 QED Weighted: 0.294

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.786 MDCK Permeability: 0.00001980
Pgp-inhibitor: 0.001 Pgp-substrate: 0.077
Human Intestinal Absorption (HIA): 0.712 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.377

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.776 Plasma Protein Binding (PPB): 74.46%
Volume Distribution (VD): 1.89 Fu: 15.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.137
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.912
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.653
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.491
CYP3A4-inhibitor: 0.464 CYP3A4-substrate: 0.693

ADMET: Excretion

Clearance (CL): 10.222 Half-life (T1/2): 0.083

ADMET: Toxicity

hERG Blockers: 0.163 Human Hepatotoxicity (H-HT): 0.424
Drug-inuced Liver Injury (DILI): 0.049 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.208 Maximum Recommended Daily Dose: 0.948
Skin Sensitization: 0.171 Carcinogencity: 0.76
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.919
*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.