Natural Product: ENC004770

NPs Basic Information

Download MOL File
Name
cladoscyclitol B
Molecular Formula C13H22O7
IUPAC Name*
[2,5,6-trihydroxy-3-(hydroxymethyl)-4-pentylcyclohex-3-en-1-yl]hydrogencarbonate
SMILES
CCCCCC1=C(CO)C(O)C(OC(=O)O)C(O)C1O
InChI
InChI=1S/C13H22O7/c1-2-3-4-5-7-8(6-14)10(16)12(20-13(18)19)11(17)9(7)15/h9-12,14-17H,2-6H2,1H3,(H,18,19)/t9-,10+,11-,12-/m0/s1
InChIKey
SFMLADLAAJYZPX-USZNOCQGSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Cyclitols and derivatives

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: 290.31 ALogp: 0.0
HBD: 5 HBA: 6
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 127.5 Aromatic Rings: 1
Heavy Atoms: 20 QED Weighted: 0.272

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.765 MDCK Permeability: 0.00039286
Pgp-inhibitor: 0.001 Pgp-substrate: 0.287
Human Intestinal Absorption (HIA): 0.897 20% Bioavailability (F20%): 0.104
30% Bioavailability (F30%): 0.896

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.682 Plasma Protein Binding (PPB): 48.39%
Volume Distribution (VD): 0.427 Fu: 49.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.051 CYP1A2-substrate: 0.028
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.075
CYP2D6-inhibitor: 0.055 CYP2D6-substrate: 0.138
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.015

ADMET: Excretion

Clearance (CL): 1.416 Half-life (T1/2): 0.799

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.15
Drug-inuced Liver Injury (DILI): 0.969 AMES Toxicity: 0.027
Rat Oral Acute Toxicity: 0.126 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.031 Carcinogencity: 0.041
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.035
*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.