Natural Product: ENC004073

NPs Basic Information

Download MOL File
Name
Gliocladinin C
Molecular Formula C27H30O10
IUPAC Name*
(2S,3R,4S,5S,6R)-2-[2-hydroxy-4-methoxy-3,6-bis(4-methoxyphenyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
COC1=CC=C(C=C1)C2=CC(=C(C(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)OC)OC
InChI
InChI=1S/C27H30O10/c1-33-16-8-4-14(5-9-16)18-12-19(35-3)21(15-6-10-17(34-2)11-7-15)23(30)26(18)37-27-25(32)24(31)22(29)20(13-28)36-27/h4-12,20,22,24-25,27-32H,13H2,1-3H3/t20-,22-,24+,25-,27+/m1/s1
InChIKey
GHNRWYMFJLEBGF-PWRUQVKWSA-N
Synonyms
Gliocladinin C
CAS NA
PubChem CID 146682828
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Terphenyls
          • Direct Parent: P-terphenyls

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: 514.5 ALogp: 2.6
HBD: 5 HBA: 10
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 147.0 Aromatic Rings: 4
Heavy Atoms: 37 QED Weighted: 0.304

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.892 MDCK Permeability: 0.00001860
Pgp-inhibitor: 0.201 Pgp-substrate: 0.025
Human Intestinal Absorption (HIA): 0.025 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.138

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.06 Plasma Protein Binding (PPB): 92.55%
Volume Distribution (VD): 0.519 Fu: 3.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.172 CYP1A2-substrate: 0.853
CYP2C19-inhibitor: 0.164 CYP2C19-substrate: 0.092
CYP2C9-inhibitor: 0.294 CYP2C9-substrate: 0.858
CYP2D6-inhibitor: 0.45 CYP2D6-substrate: 0.923
CYP3A4-inhibitor: 0.32 CYP3A4-substrate: 0.258

ADMET: Excretion

Clearance (CL): 7.259 Half-life (T1/2): 0.327

ADMET: Toxicity

hERG Blockers: 0.502 Human Hepatotoxicity (H-HT): 0.104
Drug-inuced Liver Injury (DILI): 0.916 AMES Toxicity: 0.39
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.008
Skin Sensitization: 0.227 Carcinogencity: 0.05
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.042
*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
ENC005871 0.600 D08DFX 0.397
ENC005870 0.600 D01TNW 0.371
ENC002952 0.557 D0TC7C 0.353
ENC000826 0.504 D06BQU 0.350
ENC004476 0.496 D06ALD 0.345
ENC005869 0.492 D0I9HF 0.331
ENC002201 0.463 D06LOQ 0.310
ENC001625 0.460 D0AZ8C 0.297
ENC004475 0.454 D06GCK 0.293
ENC005039 0.446 D0Z2LG 0.276
*Note: the compound similarity was calculated by RDKIT.