Natural Product: ENC003782

NPs Basic Information

Download MOL File
Name
Emericellene B
Molecular Formula C25H38O3
IUPAC Name*
(1R,3E,7E,11R,12S,15S)-4,8-dimethyl-15-(4-methylpent-3-enyl)spiro[bicyclo[9.3.1]pentadeca-3,7-diene-12,2'-oxirane]-15-carboxylic acid
SMILES
C/C/1=C\CC/C(=C/C[C@H]2CC[C@@]3(CO3)[C@@H]([C@@]2(CCC=C(C)C)C(=O)O)CC1)/C
InChI
InChI=1S/C25H38O3/c1-18(2)7-6-15-25(23(26)27)21-12-10-19(3)8-5-9-20(4)11-13-22(25)24(16-14-21)17-28-24/h7,9-10,21-22H,5-6,8,11-17H2,1-4H3,(H,26,27)/b19-10+,20-9+/t21-,22-,24+,25-/m0/s1
InChIKey
OWVLOVXPEXDJOR-DFICHUKNSA-N
Synonyms
Emericellene B
CAS NA
PubChem CID 139588257
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: Sesterterpenoids
          • Direct Parent: Sesterterpenoids

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: 386.6 ALogp: 5.1
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 49.8 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.448

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.215 MDCK Permeability: 0.00001190
Pgp-inhibitor: 0.024 Pgp-substrate: 0.953
Human Intestinal Absorption (HIA): 0.015 20% Bioavailability (F20%): 0.023
30% Bioavailability (F30%): 0.619

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.075 Plasma Protein Binding (PPB): 96.72%
Volume Distribution (VD): 1.054 Fu: 4.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.028 CYP1A2-substrate: 0.138
CYP2C19-inhibitor: 0.071 CYP2C19-substrate: 0.775
CYP2C9-inhibitor: 0.405 CYP2C9-substrate: 0.939
CYP2D6-inhibitor: 0.042 CYP2D6-substrate: 0.121
CYP3A4-inhibitor: 0.174 CYP3A4-substrate: 0.078

ADMET: Excretion

Clearance (CL): 4.657 Half-life (T1/2): 0.17

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.828
Drug-inuced Liver Injury (DILI): 0.007 AMES Toxicity: 0
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.215
Skin Sensitization: 0.968 Carcinogencity: 0.074
Eye Corrosion: 0.127 Eye Irritation: 0.357
Respiratory Toxicity: 0.911
*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.