NPs Basic Information

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

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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

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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.