1,4a-Dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

Details

• Internal ID: 0cc22012-2a3c-45c7-8a6e-b60d6c9bad08
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
• SMILES (Canonical): CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
• SMILES (Isomeric): CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
• InChI: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)
• InChI Key: RSWGJHLUYNHPMX-UHFFFAOYSA-N
• Popularity: 2 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: 4.80

Synonyms

• 17817-95-7
• Resin acid
• 8050-09-7
• Abieta-7,13-dien-18-oic acid #
• MFCD03423567
• Abietic acid Tech. Grade
• 10248-55-2
• NCIOpen2_007684
• Oprea1_474955
• MLS006011475
• SCHEMBL2754762
• DTXSID20275874
• [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid
• 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]-
• MFCD00001162
• NSC224312
• NSC224316
• NSC226139
• AKOS002945294
• NSC-224312
• NSC-224316
• NSC-226139
• 8052-10-6
• LS-11522
• SMR002175750
• SY010377
• FT-0621708
• FT-0701292
• 1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid
• 1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
• 7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
• 73138-82-6

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
CHEMBL4040	P28482	MAP kinase ERK2	94.89%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.10%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.63%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.40%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.46%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.75%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.37%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.51%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.16%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	81.65%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.80%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.68%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.59%	99.23%

Plants that contains it

• Abies spectabilis
• Agathis australis
• Cedrus libani
• Juniperus chinensis
• Juniperus excelsa
• Juniperus sabina
• Juniperus thurifera
• Pimenta racemosa
• Pinus massoniana
• Pinus monticola
• Pinus palustris
• Pinus pumila
• Pinus resinosa
• Pinus yunnanensis
• Solidago nemoralis
• Solidago rugosa

Cross-Links

• PubChem: 90895
• LOTUS: LTS0196821
• wikiData: Q82006107