Natural Product: ENC004156

NPs Basic Information

Download MOL File
Name
Mollicellin R
Molecular Formula C21H18O6
IUPAC Name*
10-hydroxy-2,2,5,8-tetramethyl-7-oxochromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C4C(=C3C)C=CC(O4)(C)C)C=O)O
InChI
InChI=1S/C21H18O6/c1-10-7-14(23)13(9-22)19-17(10)20(24)26-18-11(2)12-5-6-21(3,4)27-15(12)8-16(18)25-19/h5-9,23H,1-4H3
InChIKey
WERIJWMZARYEAA-UHFFFAOYSA-N
Synonyms
Mollicellin R
CAS NA
PubChem CID 146684103
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 2,2-dimethyl-1-benzopyran

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: 366.4 ALogp: 4.3
HBD: 1 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 82.1 Aromatic Rings: 4
Heavy Atoms: 27 QED Weighted: 0.44

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.935 MDCK Permeability: 0.00002330
Pgp-inhibitor: 0.007 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.571 20% Bioavailability (F20%): 0.216
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.042 Plasma Protein Binding (PPB): 100.74%
Volume Distribution (VD): 0.531 Fu: 0.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.801 CYP1A2-substrate: 0.413
CYP2C19-inhibitor: 0.751 CYP2C19-substrate: 0.245
CYP2C9-inhibitor: 0.782 CYP2C9-substrate: 0.824
CYP2D6-inhibitor: 0.125 CYP2D6-substrate: 0.242
CYP3A4-inhibitor: 0.579 CYP3A4-substrate: 0.202

ADMET: Excretion

Clearance (CL): 1.989 Half-life (T1/2): 0.225

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.043
Drug-inuced Liver Injury (DILI): 0.236 AMES Toxicity: 0.226
Rat Oral Acute Toxicity: 0.995 Maximum Recommended Daily Dose: 0.913
Skin Sensitization: 0.833 Carcinogencity: 0.867
Eye Corrosion: 0.006 Eye Irritation: 0.916
Respiratory Toxicity: 0.889
*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.