NPs Basic Information

Name
chaetomugilin D
Molecular Formula C23H27ClO6
IUPAC Name*
(1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione
SMILES
CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@@H]([C@H]([C@]4(O3)O)C)C)C)Cl
InChI
InChI=1S/C23H27ClO6/c1-6-11(2)7-8-14-9-15-16(10-28-14)17-18-21(26)29-13(4)12(3)23(18,27)30-22(17,5)20(25)19(15)24/h7-13,17-18,27H,6H2,1-5H3/b8-7+/t11-,12+,13+,17+,18-,22-,23+/m0/s1
InChIKey
VFAOIGZBHFMFIU-XSKLMDGHSA-N
Synonyms
chaetomugilin D; CHEBI:68730; 1098081-38-9; CHEMBL494745; DTXSID201098682; Q27137149; (1S,10S,12R,13R,14R,17R)-8-chloro-12-hydroxy-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione; (6aS,7aR,8R,9R,11aR,11bS)-5-Chloro-6a,7a,8,9,11a,11b-hexahydro-7a-hydroxy-6a,8,9-trimethyl-3-[(1E,3S)-3-methyl-1-penten-1-yl]-6H,11H-pyrano[3',4':4,5]furo[2,3-h]-2-benzopyran-6,11-dione; (6aS,7aR,8R,9R,11aR,11bS)-5-chloro-7a-hydroxy-6a,8,9-trimethyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6a,7a,8,9,11a,11b-hexahydro-6H,11H-pyrano[3',4':4,5]furo[2,3-h]isochromene-6,11-dione
CAS 1098081-38-9
PubChem CID 25148534
ChEMBL ID CHEMBL494745
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Lactones
        • Subclass: Delta valerolactones
          • Direct Parent: Delta valerolactones

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: 434.9 ALogp: 3.3
HBD: 1 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 82.1 Aromatic Rings: 4
Heavy Atoms: 30 QED Weighted: 0.661

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.612 MDCK Permeability: 0.00001400
Pgp-inhibitor: 0.009 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.12
30% Bioavailability (F30%): 0.907

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.99 Plasma Protein Binding (PPB): 78.01%
Volume Distribution (VD): 2.427 Fu: 17.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.933 CYP1A2-substrate: 0.472
CYP2C19-inhibitor: 0.807 CYP2C19-substrate: 0.721
CYP2C9-inhibitor: 0.717 CYP2C9-substrate: 0.029
CYP2D6-inhibitor: 0.716 CYP2D6-substrate: 0.051
CYP3A4-inhibitor: 0.939 CYP3A4-substrate: 0.511

ADMET: Excretion

Clearance (CL): 6.365 Half-life (T1/2): 0.061

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.974
Drug-inuced Liver Injury (DILI): 0.935 AMES Toxicity: 0.309
Rat Oral Acute Toxicity: 0.858 Maximum Recommended Daily Dose: 0.871
Skin Sensitization: 0.927 Carcinogencity: 0.843
Eye Corrosion: 0.018 Eye Irritation: 0.055
Respiratory Toxicity: 0.984
*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.