Natural Product: ENC003749

NPs Basic Information

Download MOL File
Name
Phomaligin A
Molecular Formula C16H25NO5
IUPAC Name*
(6S)-6-hydroxy-5-(2-hydroxyethylamino)-3-methoxy-2,6-dimethyl-4-[(2S)-2-methylbutanoyl]cyclohexa-2,4-dien-1-one
SMILES
CC[C@H](C)C(=O)C1=C([C@](C(=O)C(=C1OC)C)(C)O)NCCO
InChI
InChI=1S/C16H25NO5/c1-6-9(2)12(19)11-13(22-5)10(3)15(20)16(4,21)14(11)17-7-8-18/h9,17-18,21H,6-8H2,1-5H3/t9-,16-/m0/s1
InChIKey
QEUPBBFRRMXJEC-FVMDXXJSSA-N
Synonyms
Phomaligin A
CAS NA
PubChem CID 139587581
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Acyloins

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: 311.37 ALogp: 1.1
HBD: 3 HBA: 6
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 95.9 Aromatic Rings: 1
Heavy Atoms: 22 QED Weighted: 0.651

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.819 MDCK Permeability: 0.00004610
Pgp-inhibitor: 0.289 Pgp-substrate: 0.874
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.025
30% Bioavailability (F30%): 0.139

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.884 Plasma Protein Binding (PPB): 53.83%
Volume Distribution (VD): 2.105 Fu: 52.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.05 CYP1A2-substrate: 0.244
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.814
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.025
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.019
CYP3A4-inhibitor: 0.187 CYP3A4-substrate: 0.78

ADMET: Excretion

Clearance (CL): 4.796 Half-life (T1/2): 0.437

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.262
Drug-inuced Liver Injury (DILI): 0.955 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.131 Maximum Recommended Daily Dose: 0.076
Skin Sensitization: 0.315 Carcinogencity: 0.039
Eye Corrosion: 0.005 Eye Irritation: 0.051
Respiratory Toxicity: 0.979
*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.