Natural Product: ENC000786

NPs Basic Information

Download MOL File
Name
Acoradiene
Molecular Formula C15H24
IUPAC Name*
(1R,4S,5S)-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-QLFBSQMISA-N
Synonyms
Acoradiene; 24048-44-0; (1R,4S,5S)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene; DTXSID60946894; 1,8-Dimethyl-4-(1-methylethenyl)-spiro(4,5)dec-7-ene (1R-(1alpha,4beta,5beta))-; Spiro(4,5)dec-7-ene, 1,8-dimethyl-4-(1-methylethenyl)-, (1R-(1alpha,4beta,5beta))-; 1,8-DIMETHYL-4-(PROP-1-EN-2-YL)SPIRO[4.5]DEC-7-ENE
CAS 24048-44-0
PubChem CID 90351
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: -4.441 MDCK Permeability: 0.00001580
Pgp-inhibitor: 0.002 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.975
30% Bioavailability (F30%): 0.951

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.106 Plasma Protein Binding (PPB): 95.19%
Volume Distribution (VD): 4.02 Fu: 4.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.847 CYP1A2-substrate: 0.208
CYP2C19-inhibitor: 0.459 CYP2C19-substrate: 0.865
CYP2C9-inhibitor: 0.21 CYP2C9-substrate: 0.419
CYP2D6-inhibitor: 0.061 CYP2D6-substrate: 0.493
CYP3A4-inhibitor: 0.752 CYP3A4-substrate: 0.268

ADMET: Excretion

Clearance (CL): 16.941 Half-life (T1/2): 0.088

ADMET: Toxicity

hERG Blockers: 0.06 Human Hepatotoxicity (H-HT): 0.432
Drug-inuced Liver Injury (DILI): 0.297 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.101 Maximum Recommended Daily Dose: 0.244
Skin Sensitization: 0.808 Carcinogencity: 0.75
Eye Corrosion: 0.934 Eye Irritation: 0.931
Respiratory Toxicity: 0.251
*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 1.000 D04SFH 0.253
ENC003255 0.519 D0F1UL 0.250
ENC002990 0.519 D0B4RU 0.250
ENC001813 0.464 D07BSQ 0.250
ENC001832 0.414 D04GJN 0.225
ENC005089 0.410 D0I2SD 0.225
ENC001831 0.390 D02CJX 0.221
ENC001829 0.390 D02CNR 0.216
ENC003109 0.390 D0A2AJ 0.213
ENC000555 0.388 D0V2JK 0.211
*Note: the compound similarity was calculated by RDKIT.