Natural Product: ENC003835

NPs Basic Information

Download MOL File
Name
(3E,5S,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
Molecular Formula C15H22O4
IUPAC Name*
(3E,5S,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILES
C[C@H]1CCC/C=C\[C@@H](C=C[C@@H](/C=C/C(=O)O1)O)OC
InChI
InChI=1S/C15H22O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-14,16H,3-4,6H2,1-2H3/b7-5-,10-8?,11-9+/t12-,13-,14-/m0/s1
InChIKey
HOWTUCZWGVMBAL-IKXQICCMSA-N
Synonyms
7-O-Methylnigrosporolide
CAS NA
PubChem CID 139589629
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: 266.33 ALogp: 2.3
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.585

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.563 MDCK Permeability: 0.00002780
Pgp-inhibitor: 0.824 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.81
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 57.40%
Volume Distribution (VD): 0.561 Fu: 33.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.134 CYP1A2-substrate: 0.113
CYP2C19-inhibitor: 0.148 CYP2C19-substrate: 0.493
CYP2C9-inhibitor: 0.043 CYP2C9-substrate: 0.693
CYP2D6-inhibitor: 0.049 CYP2D6-substrate: 0.585
CYP3A4-inhibitor: 0.57 CYP3A4-substrate: 0.266

ADMET: Excretion

Clearance (CL): 7.484 Half-life (T1/2): 0.911

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.961
Drug-inuced Liver Injury (DILI): 0.044 AMES Toxicity: 0.068
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.948
Skin Sensitization: 0.971 Carcinogencity: 0.769
Eye Corrosion: 0.88 Eye Irritation: 0.517
Respiratory Toxicity: 0.415
*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.