Natural Product: ENC004141

NPs Basic Information

Download MOL File
Name
Colletotric C
Molecular Formula C21H24O7
IUPAC Name*
(5-hydroxy-4-methoxycarbonyl-2,3-dimethylphenyl) 3-hydroxy-5-methoxy-2,4,6-trimethylbenzoate
SMILES
CC1=C(C=C(C(=C1C)C(=O)OC)O)OC(=O)C2=C(C(=C(C(=C2C)OC)C)O)C
InChI
InChI=1S/C21H24O7/c1-9-10(2)17(20(24)27-7)14(22)8-15(9)28-21(25)16-11(3)18(23)13(5)19(26-6)12(16)4/h8,22-23H,1-7H3
InChIKey
CLIYOLFLOPITAS-UHFFFAOYSA-N
Synonyms
Colletotric C
CAS NA
PubChem CID 146683485
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Depsides and depsidones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Depsides and depsidones

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: 388.4 ALogp: 4.8
HBD: 2 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 102.0 Aromatic Rings: 2
Heavy Atoms: 28 QED Weighted: 0.592

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.037 MDCK Permeability: 0.00002000
Pgp-inhibitor: 0.02 Pgp-substrate: 0.179
Human Intestinal Absorption (HIA): 0.11 20% Bioavailability (F20%): 0.172
30% Bioavailability (F30%): 0.034

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.015 Plasma Protein Binding (PPB): 98.13%
Volume Distribution (VD): 0.376 Fu: 2.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.425 CYP1A2-substrate: 0.959
CYP2C19-inhibitor: 0.572 CYP2C19-substrate: 0.596
CYP2C9-inhibitor: 0.72 CYP2C9-substrate: 0.798
CYP2D6-inhibitor: 0.039 CYP2D6-substrate: 0.413
CYP3A4-inhibitor: 0.318 CYP3A4-substrate: 0.251

ADMET: Excretion

Clearance (CL): 11.515 Half-life (T1/2): 0.583

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.04
Drug-inuced Liver Injury (DILI): 0.318 AMES Toxicity: 0.058
Rat Oral Acute Toxicity: 0.241 Maximum Recommended Daily Dose: 0.479
Skin Sensitization: 0.41 Carcinogencity: 0.024
Eye Corrosion: 0.015 Eye Irritation: 0.954
Respiratory Toxicity: 0.188
*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.