Natural Product: ENC002990

NPs Basic Information

Download MOL File
Name
Isodaucene
Molecular Formula C15H24
IUPAC Name*
6,8a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,8-hexahydro-1H-azulene
SMILES
CC1=CCC2(CCC(C2CC1)C(=C)C)C
InChI
InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h7,13-14H,1,5-6,8-10H2,2-4H3
InChIKey
RLNLRKHTQIXWHM-UHFFFAOYSA-N
Synonyms
Isodaucene; (+)-Dauca-8,11-diene; Carota-4(5),11(12)-diene; Q67879952; (3S,3aS,8aR)-6,8a-Dimethyl-3-(prop-1-en-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulene; Azulene, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethenyl)-, (1S,3aR,8aS)-; Azulene, 1,2,3,3a,4,7,8,8a-octahydro-3a,6-dimethyl-1-(1-methylethenyl)-, [1S-(1.alpha.,3a.alpha.,8a.beta.)]-
CAS NA
PubChem CID 73809332
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: Sesquiterpenoids

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: 204.35 ALogp: 5.1
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.471 MDCK Permeability: 0.00001380
Pgp-inhibitor: 0.062 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.814
30% Bioavailability (F30%): 0.093

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.645 Plasma Protein Binding (PPB): 94.87%
Volume Distribution (VD): 4.681 Fu: 4.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.522 CYP1A2-substrate: 0.623
CYP2C19-inhibitor: 0.325 CYP2C19-substrate: 0.918
CYP2C9-inhibitor: 0.238 CYP2C9-substrate: 0.723
CYP2D6-inhibitor: 0.042 CYP2D6-substrate: 0.872
CYP3A4-inhibitor: 0.255 CYP3A4-substrate: 0.292

ADMET: Excretion

Clearance (CL): 15.268 Half-life (T1/2): 0.075

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.528
Drug-inuced Liver Injury (DILI): 0.139 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 0.045 Maximum Recommended Daily Dose: 0.561
Skin Sensitization: 0.429 Carcinogencity: 0.532
Eye Corrosion: 0.079 Eye Irritation: 0.605
Respiratory Toxicity: 0.137
*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
ENC002392 0.519 D0O1UZ 0.253
ENC000786 0.519 D04GJN 0.253
ENC003255 0.519 D0K0EK 0.250
ENC002073 0.439 D0F1UL 0.250
ENC000332 0.439 D0B4RU 0.250
ENC001836 0.439 D07BSQ 0.250
ENC000555 0.417 D0D2VS 0.244
ENC001066 0.417 D02CNR 0.242
ENC001565 0.414 D04SFH 0.239
ENC001826 0.414 D0I2SD 0.239
*Note: the compound similarity was calculated by RDKIT.