NPs Basic Information

Name
Caulibysin B
Molecular Formula C15H24O4
IUPAC Name*
1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxirene-3,5-diol
SMILES
C=C(CO)C12CC(O)C3CC(O)CC(C)C3(C)C1O2
InChI
InChI=1S/C15H24O4/c1-8-4-10(17)5-11-12(18)6-15(9(2)7-16)13(19-15)14(8,11)3/h8,10-13,16-18H,2,4-7H2,1,3H3/t8-,10+,11+,12-,13+,14-,15+/m0/s1
InChIKey
MZXODDGYFPSUTN-FCOAUAMYSA-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: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 268.35 ALogp: 0.9
HBD: 3 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 73.2 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.521

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.967 MDCK Permeability: 0.00054026
Pgp-inhibitor: 0 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.056 20% Bioavailability (F20%): 0.067
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.784 Plasma Protein Binding (PPB): 12.61%
Volume Distribution (VD): 1.68 Fu: 78.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.6
CYP2C19-inhibitor: 0.008 CYP2C19-substrate: 0.839
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.096
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.168
CYP3A4-inhibitor: 0.011 CYP3A4-substrate: 0.35

ADMET: Excretion

Clearance (CL): 4.924 Half-life (T1/2): 0.446

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.153
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.883
Rat Oral Acute Toxicity: 0.165 Maximum Recommended Daily Dose: 0.535
Skin Sensitization: 0.616 Carcinogencity: 0.195
Eye Corrosion: 0.003 Eye Irritation: 0.099
Respiratory Toxicity: 0.928
*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.