Natural Product: ENC002312

NPs Basic Information

Download MOL File
Name
11Alpha-Methoxycurvularin
Molecular Formula C17H22O6
IUPAC Name*
(5S,9S)-13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
SMILES
C[C@H]1CCC[C@@H](CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)OC
InChI
InChI=1S/C17H22O6/c1-10-4-3-5-13(22-2)9-15(20)17-11(7-16(21)23-10)6-12(18)8-14(17)19/h6,8,10,13,18-19H,3-5,7,9H2,1-2H3/t10-,13-/m0/s1
InChIKey
LBVPDFGFLMFDPI-GWCFXTLKSA-N
Synonyms
11Alpha-Methoxycurvularin; 11-alpha-methoxycurvularin; CHEMBL1643634; ZINC13412695
CAS NA
PubChem CID 14829838
ChEMBL ID CHEMBL1643634
*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: 322.4 ALogp: 2.5
HBD: 2 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 93.1 Aromatic Rings: 2
Heavy Atoms: 23 QED Weighted: 0.772

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.667 MDCK Permeability: 0.00003840
Pgp-inhibitor: 0.019 Pgp-substrate: 0.031
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.818

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.258 Plasma Protein Binding (PPB): 55.74%
Volume Distribution (VD): 0.568 Fu: 37.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.269 CYP1A2-substrate: 0.114
CYP2C19-inhibitor: 0.075 CYP2C19-substrate: 0.107
CYP2C9-inhibitor: 0.165 CYP2C9-substrate: 0.77
CYP2D6-inhibitor: 0.389 CYP2D6-substrate: 0.224
CYP3A4-inhibitor: 0.565 CYP3A4-substrate: 0.229

ADMET: Excretion

Clearance (CL): 14.589 Half-life (T1/2): 0.855

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.213
Drug-inuced Liver Injury (DILI): 0.899 AMES Toxicity: 0.164
Rat Oral Acute Toxicity: 0.149 Maximum Recommended Daily Dose: 0.891
Skin Sensitization: 0.787 Carcinogencity: 0.685
Eye Corrosion: 0.044 Eye Irritation: 0.094
Respiratory Toxicity: 0.769
*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.