Natural Product: ENC005612

NPs Basic Information

Download MOL File
Name
Phomasparapyrone B
Molecular Formula C10H12O5
IUPAC Name*
1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethylacetate
SMILES
CC(=O)OC(C)c1coc(CO)cc1=O
InChI
InChI=1S/C10H12O5/c1-6(15-7(2)12)9-5-14-8(4-11)3-10(9)13/h3,5-6,11H,4H2,1-2H3/t6-/m0/s1
InChIKey
IBJVTULVHWGKQT-LURJTMIESA-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: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 212.2 ALogp: 0.8
HBD: 1 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 76.7 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.761

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.495 MDCK Permeability: 0.00048100
Pgp-inhibitor: 0.001 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.168

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.99 Plasma Protein Binding (PPB): 62.10%
Volume Distribution (VD): 0.518 Fu: 54.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.148 CYP1A2-substrate: 0.105
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.35
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.294
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.264
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.352

ADMET: Excretion

Clearance (CL): 4.792 Half-life (T1/2): 0.847

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.297
Drug-inuced Liver Injury (DILI): 0.831 AMES Toxicity: 0.135
Rat Oral Acute Toxicity: 0.411 Maximum Recommended Daily Dose: 0.068
Skin Sensitization: 0.211 Carcinogencity: 0.908
Eye Corrosion: 0.005 Eye Irritation: 0.206
Respiratory Toxicity: 0.059
*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.