Natural Product: ENC002620

NPs Basic Information

Download MOL File
Name
mollicellin N
Molecular Formula C21H18O8
IUPAC Name*
8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C4C(=O)CC(OC4=C3O)(C)C)C)C=O)O
InChI
InChI=1S/C21H18O8/c1-8-5-11(23)10(7-22)17-13(8)20(26)28-19-15(25)18-14(9(2)16(19)27-17)12(24)6-21(3,4)29-18/h5,7,23,25H,6H2,1-4H3
InChIKey
FMZRBSGCMFABIX-UHFFFAOYSA-N
Synonyms
mollicellin N; 0U2A24WM0U; CHEBI:68727; 1179374-69-6; 2H,11H-1-Benzopyrano(6,7-b)(1,4)benzodioxepin-7-carboxaldehyde, 3,4-dihydro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-; UNII-0U2A24WM0U; Mollicelline N; CHEMBL1080425; DTXSID101104832; Q27137147; 3,4-Dihydro-8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-2H,11H-1-benzopyrano[6,7-b][1,4]benzodioxepin-7-carboxaldehyde; 8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde
CAS 1179374-69-6
PubChem CID 44254336
ChEMBL ID CHEMBL1080425
*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 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

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 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

NPs Physi-Chem Properties

Molecular Weight: 398.4 ALogp: 3.0
HBD: 2 HBA: 8
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 119.0 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.414

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.954 MDCK Permeability: 0.00002120
Pgp-inhibitor: 0.051 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.511 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.011 Plasma Protein Binding (PPB): 97.08%
Volume Distribution (VD): 0.742 Fu: 1.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.512 CYP1A2-substrate: 0.125
CYP2C19-inhibitor: 0.365 CYP2C19-substrate: 0.099
CYP2C9-inhibitor: 0.785 CYP2C9-substrate: 0.772
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.186
CYP3A4-inhibitor: 0.286 CYP3A4-substrate: 0.152

ADMET: Excretion

Clearance (CL): 1.131 Half-life (T1/2): 0.279

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.027
Drug-inuced Liver Injury (DILI): 0.501 AMES Toxicity: 0.113
Rat Oral Acute Toxicity: 0.998 Maximum Recommended Daily Dose: 0.912
Skin Sensitization: 0.576 Carcinogencity: 0.061
Eye Corrosion: 0.003 Eye Irritation: 0.885
Respiratory Toxicity: 0.638
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000920 0.775 D06XZW 0.233
ENC000919 0.730 D0FX2Q 0.227
ENC002864 0.674 D0WY9N 0.212
ENC002621 0.625 D0G3DL 0.209
ENC002677 0.591 D0Q0PR 0.209
ENC005960 0.564 D01XWG 0.207
ENC000631 0.564 D0R6RC 0.206
ENC004156 0.535 D03RTK 0.205
ENC002865 0.525 D08LTU 0.204
ENC005959 0.500 D04ITO 0.202
*Note: the compound similarity was calculated by RDKIT.