NPs Basic Information

Name
expansol D
Molecular Formula C30H36O4
IUPAC Name*
3-[3-hydroxy-4-[[3-hydroxy-4-(6-methylhept-2-en-2-yl)phenyl]methyl]-5-methylphenoxy]-2,5-dimethylphenol
SMILES
CC(=CCCC(C)C)c1ccc(Cc2c(C)cc(Oc3cc(C)cc(O)c3C)cc2O)cc1O
InChI
InChI=1S/C30H36O4/c1-18(2)8-7-9-20(4)25-11-10-23(16-28(25)32)15-26-21(5)14-24(17-29(26)33)34-30-13-19(3)12-27(31)22(30)6/h9-14,16-18,31-33H,7-8,15H2,1-6H3/b20-9+
InChIKey
LVEOCRPOIKPCHL-AWQFTUOYSA-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: Sesquiterpenoids

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: 460.61 ALogp: 8.0
HBD: 3 HBA: 4
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 69.9 Aromatic Rings: 3
Heavy Atoms: 34 QED Weighted: 0.306

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.612 MDCK Permeability: 0.00001300
Pgp-inhibitor: 0.951 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.046 Plasma Protein Binding (PPB): 100.82%
Volume Distribution (VD): 0.69 Fu: 0.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.285 CYP1A2-substrate: 0.896
CYP2C19-inhibitor: 0.892 CYP2C19-substrate: 0.096
CYP2C9-inhibitor: 0.413 CYP2C9-substrate: 0.967
CYP2D6-inhibitor: 0.688 CYP2D6-substrate: 0.927
CYP3A4-inhibitor: 0.197 CYP3A4-substrate: 0.769

ADMET: Excretion

Clearance (CL): 10.073 Half-life (T1/2): 0.309

ADMET: Toxicity

hERG Blockers: 0.306 Human Hepatotoxicity (H-HT): 0.104
Drug-inuced Liver Injury (DILI): 0.092 AMES Toxicity: 0.044
Rat Oral Acute Toxicity: 0.173 Maximum Recommended Daily Dose: 0.96
Skin Sensitization: 0.957 Carcinogencity: 0.03
Eye Corrosion: 0.003 Eye Irritation: 0.937
Respiratory Toxicity: 0.695
*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.