1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

• Internal ID: e46fc60f-1b73-4c8a-8295-f6c043e8196a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CC(=CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)C=C
• SMILES (Isomeric): CC(=CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)C=C
• InChI: InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)
• InChI Key: YGBZFOQXPOGACY-UHFFFAOYSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.70

Synonyms

• 4-Epicommunic acid
• 2761-77-5
• 83945-57-7
• B0005-414031

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.29%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.95%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	88.73%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.99%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.17%	95.56%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	83.56%	82.05%
CHEMBL221	P23219	Cyclooxygenase-1	82.18%	90.17%
CHEMBL2581	P07339	Cathepsin D	82.14%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.75%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL233	P35372	Mu opioid receptor	81.61%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.38%	95.50%
CHEMBL5028	O14672	ADAM10	80.31%	97.50%

Plants that contains it

• Agathis australis
• Agathis robusta
• Calocedrus formosana
• Chamaecyparis formosensis
• Chamaecyparis lawsoniana
• Chloranthus spicatus
• Chromolaena collina
• Cryptomeria japonica
• Cunninghamia lanceolata
• Cupressus sempervirens
• Entada abyssinica
• Fleischmannia deborabellae
• Helianthus angustifolius
• Helianthus maximiliani
• Hymenaea courbaril
• Ichthyothere connata
• Ichthyothere terminalis
• Juniperus brevifolia
• Juniperus chinensis
• Juniperus communis
• Juniperus formosana
• Juniperus horizontalis
• Juniperus phoenicea
• Juniperus rigida
• Juniperus sabina
• Mikania alvimii
• Ocimum labiatum
• Phyllocladus trichomanoides
• Pinus densiflora
• Pinus luchuensis
• Pinus nigra
• Platycladus orientalis
• Porella navicularis
• Pseudotsuga sinensis var. sinensis
• Sciadopitys verticillata
• Thuja standishii

Cross-Links

• PubChem: 72957164
• LOTUS: LTS0110045
• wikiData: Q105347976