NPs Basic Information

Name
(1R,4S,5R)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene
Molecular Formula C15H24
IUPAC Name*
(1R,4S,5R)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene
SMILES
C[C@@H]1CC[C@H]([C@@]12CCC(=CC2)C)C(=C)C
InChI
InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15+/m1/s1
InChIKey
DVBSKQAFCDJNSL-ILXRZTDVSA-N
Synonyms
28477-64-7; beta-Acoradiene; (1R,4S,5R)-1,8-Dimethyl-4-(prop-1-en-2-yl)spiro[4.5]dec-7-ene; (1R,4S,5R)-1,8-dimethyl-4-(1-methylethenyl)spiro[4.5]dec-7-ene; .beta.-Acoradiene; (-)-beta- acoradiene; Acoradiene, (-)-beta-; DTXSID90601964; CHEBI:172925
CAS 28477-64-7
PubChem CID 20055537
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Branched unsaturated hydr
          • Direct Parent: Branched unsaturated hydr

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: -4.424 MDCK Permeability: 0.00001590
Pgp-inhibitor: 0.007 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.947
30% Bioavailability (F30%): 0.297

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.295 Plasma Protein Binding (PPB): 95.24%
Volume Distribution (VD): 4.409 Fu: 4.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.855 CYP1A2-substrate: 0.27
CYP2C19-inhibitor: 0.515 CYP2C19-substrate: 0.847
CYP2C9-inhibitor: 0.292 CYP2C9-substrate: 0.573
CYP2D6-inhibitor: 0.071 CYP2D6-substrate: 0.522
CYP3A4-inhibitor: 0.711 CYP3A4-substrate: 0.253

ADMET: Excretion

Clearance (CL): 10.557 Half-life (T1/2): 0.108

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.314
Drug-inuced Liver Injury (DILI): 0.096 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.735
Skin Sensitization: 0.882 Carcinogencity: 0.287
Eye Corrosion: 0.963 Eye Irritation: 0.981
Respiratory Toxicity: 0.159
*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
ENC000786 1.000 D04SFH 0.253
ENC002990 0.519 D0F1UL 0.250
ENC003255 0.519 D0B4RU 0.250
ENC001813 0.464 D07BSQ 0.250
ENC001832 0.414 D04GJN 0.225
ENC001924 0.414 D0I2SD 0.225
ENC005089 0.410 D02CJX 0.221
ENC001831 0.390 D02CNR 0.216
ENC002110 0.390 D0A2AJ 0.213
ENC001437 0.390 D0V2JK 0.211
*Note: the compound similarity was calculated by RDKIT.