NPs Basic Information

Name
Colletotrichine A
Molecular Formula C15H22O3
IUPAC Name*
(1R,2S,4S,5S)-1,5-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one
SMILES
C[C@@H]1C(=O)[C@H]([C@]2(CCC(=C)[C@@]1(C2)O)O)C=C(C)C
InChI
InChI=1S/C15H22O3/c1-9(2)7-12-13(16)11(4)15(18)8-14(12,17)6-5-10(15)3/h7,11-12,17-18H,3,5-6,8H2,1-2,4H3/t11-,12-,14-,15-/m1/s1
InChIKey
XMSUMOLPNNGWLR-QHSBEEBCSA-N
Synonyms
Colletotrichine A
CAS NA
PubChem CID 139591684
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Tertiary alcohols

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: 250.33 ALogp: 1.3
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.703

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.447 MDCK Permeability: 0.00001940
Pgp-inhibitor: 0.002 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.854 Plasma Protein Binding (PPB): 63.11%
Volume Distribution (VD): 1.487 Fu: 30.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.025 CYP1A2-substrate: 0.7
CYP2C19-inhibitor: 0.048 CYP2C19-substrate: 0.811
CYP2C9-inhibitor: 0.041 CYP2C9-substrate: 0.147
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.108
CYP3A4-inhibitor: 0.154 CYP3A4-substrate: 0.535

ADMET: Excretion

Clearance (CL): 6.225 Half-life (T1/2): 0.09

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.598
Drug-inuced Liver Injury (DILI): 0.073 AMES Toxicity: 0.534
Rat Oral Acute Toxicity: 0.627 Maximum Recommended Daily Dose: 0.718
Skin Sensitization: 0.233 Carcinogencity: 0.881
Eye Corrosion: 0.022 Eye Irritation: 0.305
Respiratory Toxicity: 0.652
*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.