NPs Basic Information

Name
Colletomellein B
Molecular Formula C16H22O5
IUPAC Name*
(3S)-6,8-dihydroxy-3-(4-hydroxypentyl)-5,7-dimethyl-3,4-dihydroisochromen-1-one
SMILES
CC1=C2C[C@@H](OC(=O)C2=C(C(=C1O)C)O)CCCC(C)O
InChI
InChI=1S/C16H22O5/c1-8(17)5-4-6-11-7-12-9(2)14(18)10(3)15(19)13(12)16(20)21-11/h8,11,17-19H,4-7H2,1-3H3/t8?,11-/m0/s1
InChIKey
OHHXALPTLPRFKQ-LYNSQETBSA-N
Synonyms
Colletomellein B
CAS NA
PubChem CID 139585802
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Hydroxybenzoic acid deriv

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: 294.34 ALogp: 3.3
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.743

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.908 MDCK Permeability: 0.00001540
Pgp-inhibitor: 0.003 Pgp-substrate: 0.145
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.218 Plasma Protein Binding (PPB): 96.29%
Volume Distribution (VD): 0.534 Fu: 3.17%

ADMET: Metabolism

CYP1A2-inhibitor: 0.24 CYP1A2-substrate: 0.582
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.334
CYP2C9-inhibitor: 0.066 CYP2C9-substrate: 0.878
CYP2D6-inhibitor: 0.212 CYP2D6-substrate: 0.288
CYP3A4-inhibitor: 0.104 CYP3A4-substrate: 0.183

ADMET: Excretion

Clearance (CL): 14.598 Half-life (T1/2): 0.718

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.296
Drug-inuced Liver Injury (DILI): 0.179 AMES Toxicity: 0.087
Rat Oral Acute Toxicity: 0.027 Maximum Recommended Daily Dose: 0.659
Skin Sensitization: 0.742 Carcinogencity: 0.456
Eye Corrosion: 0.007 Eye Irritation: 0.376
Respiratory Toxicity: 0.534
*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.