NPs Basic Information

Name
Monacolin L
Molecular Formula C19H28O3
IUPAC Name*
(4R,6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILES
C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O
InChI
InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1
InChIKey
BKZPCUPKVCPRQW-MHMDBQTNSA-N
Synonyms
Monacolin L; monacolin L lactone; (4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one; (4R,6R)-6-{2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxytetrahydro-2H-pyran-2-one; monakolin l; (4R,6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one; SCHEMBL10038917; CHEBI:50130; Q27104751
CAS 79394-47-1
PubChem CID 15294098
ChEMBL ID NA
*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: 304.4 ALogp: 3.6
HBD: 1 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.789

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.726 MDCK Permeability: 0.00002390
Pgp-inhibitor: 0.994 Pgp-substrate: 0.411
Human Intestinal Absorption (HIA): 0.026 20% Bioavailability (F20%): 0.996
30% Bioavailability (F30%): 0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.192 Plasma Protein Binding (PPB): 97.24%
Volume Distribution (VD): 1.059 Fu: 1.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.146 CYP1A2-substrate: 0.072
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.828
CYP2C9-inhibitor: 0.167 CYP2C9-substrate: 0.117
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.081
CYP3A4-inhibitor: 0.84 CYP3A4-substrate: 0.789

ADMET: Excretion

Clearance (CL): 12.292 Half-life (T1/2): 0.644

ADMET: Toxicity

hERG Blockers: 0.721 Human Hepatotoxicity (H-HT): 0.969
Drug-inuced Liver Injury (DILI): 0.113 AMES Toxicity: 0.332
Rat Oral Acute Toxicity: 0.044 Maximum Recommended Daily Dose: 0.995
Skin Sensitization: 0.977 Carcinogencity: 0.314
Eye Corrosion: 0.017 Eye Irritation: 0.498
Respiratory Toxicity: 0.952
*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.