Natural Product: ENC003625

NPs Basic Information

Download MOL File
Name
Colletobredin D
Molecular Formula C21H31ClO8
IUPAC Name*
(2S,3R,4S,5S,6R)-2-[[(3S)-5-chloro-8-hydroxy-7-methyl-3-pentyl-3,4-dihydro-1H-isochromen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
CCCCC[C@H]1CC2=C(CO1)C(=C(C(=C2Cl)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O
InChI
InChI=1S/C21H31ClO8/c1-3-4-5-6-11-7-12-13(9-28-11)16(24)10(2)20(15(12)22)30-21-19(27)18(26)17(25)14(8-23)29-21/h11,14,17-19,21,23-27H,3-9H2,1-2H3/t11-,14+,17+,18-,19+,21-/m0/s1
InChIKey
DHTAEMPKNODJAP-KFYOOSJMSA-N
Synonyms
Colletobredin D
CAS NA
PubChem CID 139584660
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Phenolic glycosides

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: 446.9 ALogp: 2.5
HBD: 5 HBA: 8
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 129.0 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.403

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.287 MDCK Permeability: 0.00000684
Pgp-inhibitor: 0.033 Pgp-substrate: 0.623
Human Intestinal Absorption (HIA): 0.067 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.086

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.093 Plasma Protein Binding (PPB): 96.67%
Volume Distribution (VD): 1.015 Fu: 3.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.042 CYP1A2-substrate: 0.787
CYP2C19-inhibitor: 0.009 CYP2C19-substrate: 0.53
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.222
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.164
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.04

ADMET: Excretion

Clearance (CL): 4.712 Half-life (T1/2): 0.718

ADMET: Toxicity

hERG Blockers: 0.061 Human Hepatotoxicity (H-HT): 0.284
Drug-inuced Liver Injury (DILI): 0.037 AMES Toxicity: 0.549
Rat Oral Acute Toxicity: 0.332 Maximum Recommended Daily Dose: 0.222
Skin Sensitization: 0.922 Carcinogencity: 0.197
Eye Corrosion: 0.003 Eye Irritation: 0.029
Respiratory Toxicity: 0.161
*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.