(1S,2S,4aR,4bS,6aS,10aS,12aR)-1-(2-carboxyethyl)-1,4a,4b,9,9-pentamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid

Details

• Internal ID: 0332f4d4-cda9-4053-92c7-71ab42361a5a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 3-carboxy steroids
• IUPAC Name: (1S,2S,4aR,4bS,6aS,10aS,12aR)-1-(2-carboxyethyl)-1,4a,4b,9,9-pentamethyl-2-propan-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
• SMILES (Canonical): CC(C)C1CCC2(C(C1(C)CCC(=O)O)CC=C3C2(CCC4(C3CC(CC4)(C)C)C(=O)O)C)C
• SMILES (Isomeric): CC(C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC=C3[C@]2(CC[C@@]4([C@H]3CC(CC4)(C)C)C(=O)O)C)C
• InChI: InChI=1S/C30H48O4/c1-19(2)20-10-13-29(7)23(27(20,5)12-11-24(31)32)9-8-21-22-18-26(3,4)14-16-30(22,25(33)34)17-15-28(21,29)6/h8,19-20,22-23H,9-18H2,1-7H3,(H,31,32)(H,33,34)/t20-,22-,23+,27-,28+,29+,30-/m0/s1
• InChI Key: NQCJFEBTNHJJIB-NKQKOJDNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 7.60

Synonyms

There are no found synonyms.

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.10%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.49%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.41%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.09%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.92%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.66%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	87.84%	83.82%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.65%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.40%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.99%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.41%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.87%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.52%	100.00%

Plants that contains it

• Mulguraea tridens

Cross-Links

• PubChem: 10719253
• LOTUS: LTS0142296
• wikiData: Q105183705