Natural Product: ENC004208

NPs Basic Information

Download MOL File
Name
Cerrenin B
Molecular Formula C15H22O3
IUPAC Name*
(1S,3bS,6aR,7S,7aS)-3b,7-dihydroxy-1,5,5,7a-tetramethyl-4,6,6a,7-tetrahydro-1H-cyclopenta[a]pentalen-2-one
SMILES
C[C@@H]1C(=O)C=C2[C@]1([C@H]([C@@H]3[C@]2(CC(C3)(C)C)O)O)C
InChI
InChI=1S/C15H22O3/c1-8-10(16)5-11-14(8,4)12(17)9-6-13(2,3)7-15(9,11)18/h5,8-9,12,17-18H,6-7H2,1-4H3/t8-,9-,12+,14+,15+/m1/s1
InChIKey
PHZRVCXTBKNJFU-NHYBKEFLSA-N
Synonyms
Cerrenin B
CAS NA
PubChem CID 146684386
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Linear triquinanes

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: 1.1
HBD: 2 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.693

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.791 MDCK Permeability: 0.00003790
Pgp-inhibitor: 0.038 Pgp-substrate: 0.429
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.923 Plasma Protein Binding (PPB): 69.59%
Volume Distribution (VD): 1.203 Fu: 29.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.908
CYP2C19-inhibitor: 0.065 CYP2C19-substrate: 0.813
CYP2C9-inhibitor: 0.026 CYP2C9-substrate: 0.108
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.097
CYP3A4-inhibitor: 0.085 CYP3A4-substrate: 0.41

ADMET: Excretion

Clearance (CL): 7.172 Half-life (T1/2): 0.311

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.367
Drug-inuced Liver Injury (DILI): 0.064 AMES Toxicity: 0.071
Rat Oral Acute Toxicity: 0.829 Maximum Recommended Daily Dose: 0.308
Skin Sensitization: 0.809 Carcinogencity: 0.91
Eye Corrosion: 0.309 Eye Irritation: 0.105
Respiratory Toxicity: 0.982
*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.