(2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylic acid

Details

• Internal ID: 983a5f42-efaa-4d49-8fc3-514d2fce04e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-2-carboxylic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(C=CC1=O)C)CC=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
• SMILES (Isomeric): C[C@]12CC[C@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)(C)C(=O)O
• InChI: InChI=1S/C30H44O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,11-12,20-22H,9-10,13-18H2,1-7H3,(H,32,33)/t20-,21-,22+,26+,27-,28-,29+,30+/m0/s1
• InChI Key: UWNOCGGSGFYLGD-LRRFPYJLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₃
• Molecular Weight: 452.70 g/mol
• Exact Mass: 452.32904526 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 7.40

Synonyms

• SCHEMBL21814544

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	95.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.67%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.15%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.91%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.70%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.32%	98.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.89%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.66%	93.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.66%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	83.53%	90.17%
CHEMBL2916	O14746	Telomerase reverse transcriptase	83.08%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.76%	91.19%
CHEMBL4208	P20618	Proteasome component C5	82.52%	90.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.27%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.26%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.14%	100.00%

Plants that contains it

• Dillenia papuana

Cross-Links

• PubChem: 44559752
• LOTUS: LTS0161161
• wikiData: Q105280458