NPs Basic Information

Name
(+)-delta-Cadinene
Molecular Formula C15H24
IUPAC Name*
(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene
SMILES
CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C
InChI
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1
InChIKey
FUCYIEXQVQJBKY-ZFWWWQNUSA-N
Synonyms
(+)-delta-Cadinene; 483-76-1; DELTA-CADINENE; (+)-D-Cadinene; (1S,8aR)-1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene; D-Cadinene; Cadina-1(10),4-diene; CHEBI:15385; 7848KI47OS; (1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene; (1S,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,5,6,8a-hexahydronaphthalene; .delta.-Cadinene, (+)-; delta-Amorphene; UNII-7848KI47OS; (1S,8aR)-delta-cadinene; CADINENE, .DELTA.-; CHEMBL445759; FEMA NO. 4967; (+)-1(10),4-Cadinadiene; DTXSID70858792; ZINC8220462; LMPR0103330001; (+)-1S,8aR-Cadina-1(10),4-diene; C3734; C06394; Q27089406; NAPHTHALENE, DECAHYDRO-1,6-DIMETHYL-4- (1-METHYLETHYL); (1S,8aR)-1-isopropyl-4,7-di-methyl-1,2,3,5,6,8a-hexahydronaphthalene; 1,2,3,5,6,8a-Hexahydro-4,7-dimethyl-1-(1-methylethyl)-(1S,8aR)-Naphthalene
CAS 483-76-1
PubChem CID 441005
ChEMBL ID CHEMBL445759
*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

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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

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NPs Physi-Chem Properties

Molecular Weight: 204.35 ALogp: 3.8
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: -4.495 MDCK Permeability: 0.00001530
Pgp-inhibitor: 0.987 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.981
30% Bioavailability (F30%): 0.872

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.06 Plasma Protein Binding (PPB): 95.72%
Volume Distribution (VD): 6.551 Fu: 2.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.559 CYP1A2-substrate: 0.477
CYP2C19-inhibitor: 0.478 CYP2C19-substrate: 0.885
CYP2C9-inhibitor: 0.693 CYP2C9-substrate: 0.576
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.143
CYP3A4-inhibitor: 0.351 CYP3A4-substrate: 0.449

ADMET: Excretion

Clearance (CL): 9.908 Half-life (T1/2): 0.122

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.19
Drug-inuced Liver Injury (DILI): 0.72 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.04 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.05 Carcinogencity: 0.128
Eye Corrosion: 0.071 Eye Irritation: 0.533
Respiratory Toxicity: 0.022
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.