NPs Basic Information

Name
Emericellene A
Molecular Formula C25H38O2
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-carbaldehyde
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)CC1)/C
InChI
InChI=1S/C25H38O2/c1-19(2)7-6-15-24(17-26)22-12-10-20(3)8-5-9-21(4)11-13-23(24)25(16-14-22)18-27-25/h7,9-10,17,22-23H,5-6,8,11-16,18H2,1-4H3/b20-10+,21-9+/t22-,23+,24-,25+/m0/s1
InChIKey
CFTIGVMTUOJNLU-MPEFEAGKSA-N
Synonyms
Emericellene A
CAS NA
PubChem CID 139586459
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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 370.6 ALogp: 5.1
HBD: 0 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 29.6 Aromatic Rings: 3
Heavy Atoms: 27 QED Weighted: 0.32

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.772 MDCK Permeability: 0.00001320
Pgp-inhibitor: 0.616 Pgp-substrate: 0.98
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.609
30% Bioavailability (F30%): 0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.649 Plasma Protein Binding (PPB): 92.73%
Volume Distribution (VD): 1.817 Fu: 3.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.033 CYP1A2-substrate: 0.119
CYP2C19-inhibitor: 0.223 CYP2C19-substrate: 0.577
CYP2C9-inhibitor: 0.154 CYP2C9-substrate: 0.152
CYP2D6-inhibitor: 0.93 CYP2D6-substrate: 0.07
CYP3A4-inhibitor: 0.887 CYP3A4-substrate: 0.189

ADMET: Excretion

Clearance (CL): 8.925 Half-life (T1/2): 0.085

ADMET: Toxicity

hERG Blockers: 0.042 Human Hepatotoxicity (H-HT): 0.822
Drug-inuced Liver Injury (DILI): 0.019 AMES Toxicity: 0.001
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.654
Skin Sensitization: 0.983 Carcinogencity: 0.043
Eye Corrosion: 0.511 Eye Irritation: 0.588
Respiratory Toxicity: 0.97
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC003782 0.767 D07BSQ 0.230
ENC003731 0.567 D02CNR 0.226
ENC003655 0.567 D0F2AK 0.224
ENC003799 0.505 D03VFL 0.224
ENC003150 0.402 D04GJN 0.222
ENC003502 0.364 D0V2JK 0.221
ENC001455 0.341 D00AEQ 0.220
ENC002652 0.333 D02CJX 0.220
ENC001827 0.333 D0B4RU 0.219
ENC000770 0.333 D0K0EK 0.218
*Note: the compound similarity was calculated by RDKIT.