Natural Product: ENC002215

NPs Basic Information

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Name
7-epi-Brefeldin A
Molecular Formula C16H24O4
IUPAC Name*
(1R,2R,3E,7S,11E,13S,15R)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
SMILES
C[C@H]1CCC/C=C/[C@@H]2C[C@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O
InChI
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13+,14+,15+/m0/s1
InChIKey
KQNZDYYTLMIZCT-MBKTUJMASA-N
Synonyms
7-epi-Brefeldin; 7-epi-Brefeldin A; S66RHK02RP; NSC-372200; (1R,2E,6S,10E,11aS,13R,14aR)-1,6,7,8,9,11a,12,13,14,14a-Decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent(f)oxacyclotridecin-4-one; 4H-Cyclopent(f)oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, (1R,2E,6S,10E,11aS,13R,14aR)-; 83710-00-3; UNII-S66RHK02RP
CAS 83710-00-3
PubChem CID 12302047
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 280.36 ALogp: 2.0
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.529

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.685 MDCK Permeability: 0.00014190
Pgp-inhibitor: 0.38 Pgp-substrate: 0.537
Human Intestinal Absorption (HIA): 0.028 20% Bioavailability (F20%): 0.056
30% Bioavailability (F30%): 0.963

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.982 Plasma Protein Binding (PPB): 78.34%
Volume Distribution (VD): 0.431 Fu: 13.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.028 CYP1A2-substrate: 0.108
CYP2C19-inhibitor: 0.035 CYP2C19-substrate: 0.248
CYP2C9-inhibitor: 0.047 CYP2C9-substrate: 0.875
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.446
CYP3A4-inhibitor: 0.491 CYP3A4-substrate: 0.239

ADMET: Excretion

Clearance (CL): 7.84 Half-life (T1/2): 0.878

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.899
Drug-inuced Liver Injury (DILI): 0.429 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0.831 Maximum Recommended Daily Dose: 0.962
Skin Sensitization: 0.833 Carcinogencity: 0.879
Eye Corrosion: 0.515 Eye Irritation: 0.476
Respiratory Toxicity: 0.323
*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.