Natural Product: ENC000884

NPs Basic Information

Download MOL File
Name
Mollicellin G
Molecular Formula C21H20O6
IUPAC Name*
3,9-dihydroxy-1,7-dimethyl-2-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3)O)CC=C(C)C)C)C=O)O
InChI
InChI=1S/C21H20O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-21(25)18-11(3)7-15(23)14(9-22)20(18)27-19/h5,7-9,23-24H,6H2,1-4H3
InChIKey
YCVIERNKAZOGOU-UHFFFAOYSA-N
Synonyms
Mollicellin G; 68455-08-3; M39FZR61JT; 11H-Dibenzo(b,e)(1,4)dioxepin-4-carboxaldehyde, 3,8-dihydroxy-1,6-dimethyl-7-(3-methyl-2-butenyl)-11-oxo-; UNII-M39FZR61JT; DTXSID30218570; 3,9-dihydroxy-1,7-dimethyl-2-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde; Q27283427; 11H-DIBENZO(B,E)(1,4)DIOXEPIN-4-CARBOXALDEHYDE, 3,8-DIHYDROXY-1,6-DIMETHYL-7-(3-METHYL-2-BUTEN-1-YL)-11-OXO-
CAS 68455-08-3
PubChem CID 129296
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

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: 368.4 ALogp: 4.9
HBD: 2 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 93.1 Aromatic Rings: 3
Heavy Atoms: 27 QED Weighted: 0.347

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.938 MDCK Permeability: 0.00001940
Pgp-inhibitor: 0.022 Pgp-substrate: 0.025
Human Intestinal Absorption (HIA): 0.071 20% Bioavailability (F20%): 0.895
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.02 Plasma Protein Binding (PPB): 99.66%
Volume Distribution (VD): 0.553 Fu: 1.35%

ADMET: Metabolism

CYP1A2-inhibitor: 0.792 CYP1A2-substrate: 0.156
CYP2C19-inhibitor: 0.821 CYP2C19-substrate: 0.072
CYP2C9-inhibitor: 0.781 CYP2C9-substrate: 0.801
CYP2D6-inhibitor: 0.092 CYP2D6-substrate: 0.246
CYP3A4-inhibitor: 0.294 CYP3A4-substrate: 0.127

ADMET: Excretion

Clearance (CL): 8.51 Half-life (T1/2): 0.283

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.026
Drug-inuced Liver Injury (DILI): 0.24 AMES Toxicity: 0.086
Rat Oral Acute Toxicity: 0.986 Maximum Recommended Daily Dose: 0.947
Skin Sensitization: 0.819 Carcinogencity: 0.149
Eye Corrosion: 0.006 Eye Irritation: 0.949
Respiratory Toxicity: 0.764
*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
ENC000921 0.947 D0Q0PR 0.255
ENC002489 0.738 D0FA2O 0.237
ENC004153 0.689 D04FBR 0.221
ENC005959 0.644 D0O6KE 0.220
ENC002677 0.627 D07MGA 0.218
ENC002676 0.622 D02PMO 0.214
ENC000631 0.561 D06GCK 0.214
ENC004156 0.547 D0Z4XW 0.212
ENC000919 0.536 D0WY9N 0.211
ENC002703 0.517 D0K8KX 0.209
*Note: the compound similarity was calculated by RDKIT.