Natural Product: ENC002468

NPs Basic Information

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Name
Monomethylsulochrin
Molecular Formula C18H18O7
IUPAC Name*
methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate
SMILES
CC1=CC(=C(C(=C1)OC)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O
InChI
InChI=1S/C18H18O7/c1-9-5-12(20)16(13(6-9)23-2)17(21)15-11(18(22)25-4)7-10(19)8-14(15)24-3/h5-8,19-20H,1-4H3
InChIKey
XJOBKBUGVMLSEJ-UHFFFAOYSA-N
Synonyms
Monomethylsulochrin; 10056-14-1; methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate; 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxy-benzoic acid, methyl ester; MLS004256137; CHEMBL61100; MEGxm0_000131; ACon0_000927; ACon1_000924; ZINC14761002; NCGC00169225-01; SMR003081022; BRD-K01160025-001-01-5; 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoic acid methyl ester; NCGC00169225-02!methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate
CAS NA
PubChem CID 23872041
ChEMBL ID CHEMBL61100
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzophenones
          • Direct Parent: Benzophenones

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: 346.3 ALogp: 3.3
HBD: 2 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 102.0 Aromatic Rings: 2
Heavy Atoms: 25 QED Weighted: 0.633

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.879 MDCK Permeability: 0.00001530
Pgp-inhibitor: 0.015 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.12 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.301

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.105 Plasma Protein Binding (PPB): 92.26%
Volume Distribution (VD): 0.603 Fu: 7.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.946 CYP1A2-substrate: 0.94
CYP2C19-inhibitor: 0.565 CYP2C19-substrate: 0.126
CYP2C9-inhibitor: 0.654 CYP2C9-substrate: 0.875
CYP2D6-inhibitor: 0.538 CYP2D6-substrate: 0.746
CYP3A4-inhibitor: 0.791 CYP3A4-substrate: 0.241

ADMET: Excretion

Clearance (CL): 13.078 Half-life (T1/2): 0.683

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.072
Drug-inuced Liver Injury (DILI): 0.925 AMES Toxicity: 0.513
Rat Oral Acute Toxicity: 0.053 Maximum Recommended Daily Dose: 0.777
Skin Sensitization: 0.07 Carcinogencity: 0.02
Eye Corrosion: 0.004 Eye Irritation: 0.886
Respiratory Toxicity: 0.217
*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
ENC005978 1.000 D06GCK 0.360
ENC006012 0.819 D00WVW 0.302
ENC002683 0.819 D09DHY 0.301
ENC000936 0.795 D07MGA 0.293
ENC004806 0.763 D0NJ3V 0.290
ENC005979 0.763 D0E6OC 0.288
ENC005977 0.738 D0C1SF 0.282
ENC001522 0.713 D0Y7TS 0.279
ENC001490 0.696 D02LZB 0.279
ENC006015 0.691 D0D4HN 0.277
*Note: the compound similarity was calculated by RDKIT.