NPs Basic Information

Name
(4Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Molecular Formula C15H24
IUPAC Name*
(4Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
SMILES
C/C/1=C/CCC(=C)C2CC(C2CC1)(C)C
InChI
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-
InChIKey
NPNUFJAVOOONJE-WDZFZDKYSA-N
Synonyms
(4Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene; 13877-93-5; Cis-caryophyllene; 54061-81-3; (Z)-4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene; 87-44-5; .gamma.-Caryophyllene; Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-,[1R-(1R*,4Z,9S*)]-; .beta.-cis-Caryophyllene; 4,11,11-Trimethyl-8-methylenebicyclo(7.2.0)undec-4-ene; 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene; NSC11906; B-Caryophyllene Fcc; Bicyclo(7.2.0)undec-4-ene, 4,11,11-trimethyl-8-methylene-; Cis-.beta.-caryophyllene; 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undec-4-ene #; Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1R,4E,9S)-; Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, [1R-(1R*,4E,9S*)]-; BBL001767; MFCD00019271; STK017347; AKOS005378035; VS-00870; 4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene; 4,11,11-Trimethyl-8-methylenebicyclo[7.2.0]undeca-4-ene; (5Z)-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undec-5-ene; (z)-4,11,11-trimethyl-8-methylene-bicyclo[7.2.0]undec-4-ene, AldrichCPR; CIS-4,11,11-TRIMETHYL-8-METHYLENE-BICYCLO(7.2.0)UNDECA-4-ENE; 882299-40-3
CAS 87-44-5
PubChem CID 5322111
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: 4.4
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.478

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.556 MDCK Permeability: 0.00001830
Pgp-inhibitor: 0.095 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.929
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.932 Plasma Protein Binding (PPB): 93.32%
Volume Distribution (VD): 2.412 Fu: 4.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.267 CYP1A2-substrate: 0.768
CYP2C19-inhibitor: 0.279 CYP2C19-substrate: 0.895
CYP2C9-inhibitor: 0.232 CYP2C9-substrate: 0.871
CYP2D6-inhibitor: 0.028 CYP2D6-substrate: 0.917
CYP3A4-inhibitor: 0.086 CYP3A4-substrate: 0.283

ADMET: Excretion

Clearance (CL): 7.557 Half-life (T1/2): 0.16

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.17
Drug-inuced Liver Injury (DILI): 0.105 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.461
Skin Sensitization: 0.394 Carcinogencity: 0.101
Eye Corrosion: 0.042 Eye Irritation: 0.829
Respiratory Toxicity: 0.123
*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
ENC001826 1.000 D0L2LS 0.262
ENC001663 0.673 D0D2VS 0.259
ENC002199 0.519 D0K0EK 0.250
ENC002652 0.519 D06CGB 0.247
ENC001469 0.491 D0A2AJ 0.247
ENC001297 0.446 D0Z1XD 0.244
ENC002990 0.414 D0F2AK 0.241
ENC001316 0.414 D0C7JF 0.241
ENC000800 0.390 D00ZFP 0.241
ENC001279 0.373 D04ATM 0.236
*Note: the compound similarity was calculated by RDKIT.