Natural Product: ENC004767

NPs Basic Information

Download MOL File
Name
Talaromarnine A
Molecular Formula C12H20O5
IUPAC Name*
5-methyl-5-(3,4,5-trihydroxy-4-methylcyclohexyl)oxolan-2-one
SMILES
CC1(C2CC(O)C(C)(O)C(O)C2)CCC(=O)O1
InChI
InChI=1S/C12H20O5/c1-11(4-3-10(15)17-11)7-5-8(13)12(2,16)9(14)6-7/h7-9,13-14,16H,3-6H2,1-2H3/t7-,8-,9-,11-,12+/m1/s1
InChIKey
JZCDXZIRBBGJFI-WXRNXJFHSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Cyclohexanols

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: 244.29 ALogp: 0.0
HBD: 3 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.58

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.696 MDCK Permeability: 0.00083808
Pgp-inhibitor: 0.025 Pgp-substrate: 0.095
Human Intestinal Absorption (HIA): 0.499 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.714 Plasma Protein Binding (PPB): 15.41%
Volume Distribution (VD): 0.962 Fu: 81.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.072
CYP2C19-inhibitor: 0.009 CYP2C19-substrate: 0.526
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.141
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.19
CYP3A4-inhibitor: 0.012 CYP3A4-substrate: 0.218

ADMET: Excretion

Clearance (CL): 6.01 Half-life (T1/2): 0.662

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.239
Drug-inuced Liver Injury (DILI): 0.039 AMES Toxicity: 0.043
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.609
Skin Sensitization: 0.083 Carcinogencity: 0.052
Eye Corrosion: 0.004 Eye Irritation: 0.058
Respiratory Toxicity: 0.064
*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.