Natural Product: ENC004603

NPs Basic Information

Download MOL File
Name
6R-hydroxy-brefeldin A
Molecular Formula C16H24O5
IUPAC Name*
2,15,16-trihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILES
CC1CCCC=CC2CC(O)C(O)C2C(O)C=CC(=O)O1
InChI
InChI=1S/C16H24O5/c1-10-5-3-2-4-6-11-9-13(18)16(20)15(11)12(17)7-8-14(19)21-10/h4,6-8,10-13,15-18,20H,2-3,5,9H2,1H3/b6-4+,8-7+/t10-,11+,12+,13-,15+,16-/m0/s1
InChIKey
IFYXPFJEHSWLEC-AUZAGOPNSA-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: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

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: 296.36 ALogp: 0.9
HBD: 3 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.464

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.587 MDCK Permeability: 0.00020065
Pgp-inhibitor: 0 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.281 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.886

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.921 Plasma Protein Binding (PPB): 67.61%
Volume Distribution (VD): 0.935 Fu: 31.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.017 CYP1A2-substrate: 0.119
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.162
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.907
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.223
CYP3A4-inhibitor: 0.119 CYP3A4-substrate: 0.131

ADMET: Excretion

Clearance (CL): 11.206 Half-life (T1/2): 0.86

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.152
Drug-inuced Liver Injury (DILI): 0.185 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.458 Maximum Recommended Daily Dose: 0.254
Skin Sensitization: 0.053 Carcinogencity: 0.615
Eye Corrosion: 0.003 Eye Irritation: 0.02
Respiratory Toxicity: 0.035
*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.