Natural Product: ENC004155

NPs Basic Information

Download MOL File
Name
Mollicellin Q
Molecular Formula C23H26O7
IUPAC Name*
11-(ethoxymethyl)-3,10-dihydroxy-2,2,5,8-tetramethyl-3,4-dihydrochromeno[7,6-b][1,4]benzodioxepin-7-one
SMILES
CCOCC1=C(C=C(C2=C1OC3=C(C(=C4CC(C(OC4=C3)(C)C)O)C)OC2=O)C)O
InChI
InChI=1S/C23H26O7/c1-6-27-10-14-15(24)7-11(2)19-21(14)28-17-9-16-13(8-18(25)23(4,5)30-16)12(3)20(17)29-22(19)26/h7,9,18,24-25H,6,8,10H2,1-5H3
InChIKey
RCLMCNQLMYPAFZ-UHFFFAOYSA-N
Synonyms
Mollicellin Q
CAS NA
PubChem CID 146684102
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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 414.4 ALogp: 3.3
HBD: 2 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 94.4 Aromatic Rings: 4
Heavy Atoms: 30 QED Weighted: 0.56

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.144 MDCK Permeability: 0.00001980
Pgp-inhibitor: 0.102 Pgp-substrate: 0.823
Human Intestinal Absorption (HIA): 0.123 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.053 Plasma Protein Binding (PPB): 99.47%
Volume Distribution (VD): 0.426 Fu: 1.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.269 CYP1A2-substrate: 0.752
CYP2C19-inhibitor: 0.141 CYP2C19-substrate: 0.272
CYP2C9-inhibitor: 0.272 CYP2C9-substrate: 0.333
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.251
CYP3A4-inhibitor: 0.137 CYP3A4-substrate: 0.292

ADMET: Excretion

Clearance (CL): 8.679 Half-life (T1/2): 0.257

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.025
Drug-inuced Liver Injury (DILI): 0.169 AMES Toxicity: 0.077
Rat Oral Acute Toxicity: 0.919 Maximum Recommended Daily Dose: 0.846
Skin Sensitization: 0.182 Carcinogencity: 0.684
Eye Corrosion: 0.003 Eye Irritation: 0.109
Respiratory Toxicity: 0.811
*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.