Natural Product: ENC004306

NPs Basic Information

Download MOL File
Name
Vaccinol Q
Molecular Formula C18H28O6
IUPAC Name*
(2R,3S)-1-[(1R)-4-hydroxy-7-(3-hydroxy-2-methoxy-3-methylbutyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
SMILES
C[C@@H]([C@@H](C[C@@H]1C2=C(C=CC(=C2CO1)O)CC(C(C)(C)O)OC)O)O
InChI
InChI=1S/C18H28O6/c1-10(19)14(21)8-15-17-11(7-16(23-4)18(2,3)22)5-6-13(20)12(17)9-24-15/h5-6,10,14-16,19-22H,7-9H2,1-4H3/t10-,14+,15+,16?/m0/s1
InChIKey
FTRQCIMMGHWQLZ-VVCCJLAWSA-N
Synonyms
Vaccinol Q
CAS NA
PubChem CID 156581476
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isocoumarans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarans

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: 340.4 ALogp: 0.4
HBD: 4 HBA: 6
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 99.4 Aromatic Rings: 2
Heavy Atoms: 24 QED Weighted: 0.605

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.996 MDCK Permeability: 0.00000559
Pgp-inhibitor: 0.003 Pgp-substrate: 0.859
Human Intestinal Absorption (HIA): 0.027 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.218 Plasma Protein Binding (PPB): 60.71%
Volume Distribution (VD): 1.174 Fu: 39.55%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.103
CYP2C19-inhibitor: 0.007 CYP2C19-substrate: 0.709
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.566
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.297
CYP3A4-inhibitor: 0.004 CYP3A4-substrate: 0.206

ADMET: Excretion

Clearance (CL): 5.274 Half-life (T1/2): 0.83

ADMET: Toxicity

hERG Blockers: 0.054 Human Hepatotoxicity (H-HT): 0.804
Drug-inuced Liver Injury (DILI): 0.111 AMES Toxicity: 0.679
Rat Oral Acute Toxicity: 0.28 Maximum Recommended Daily Dose: 0.866
Skin Sensitization: 0.849 Carcinogencity: 0.1
Eye Corrosion: 0.003 Eye Irritation: 0.029
Respiratory Toxicity: 0.059
*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.