(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 557b6cfa-467e-4d0e-ace0-14616d2860bf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C
• InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27+,28-,29-,30+/m1/s1
• InChI Key: MDZKJHQSJHYOHJ-RMUAHEEJSA-N
• Popularity: 0 references 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): 77.80 Ų
• XlogP: 6.50

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5983	O60218	Aldo-keto reductase family 1 member B10	630 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.99%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.27%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.81%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.62%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.86%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.75%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.37%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.20%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	81.80%	83.82%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.78%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.70%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.32%	95.89%

Plants that contains it

• Anisomeles indica
• Chaenomeles sinensis
• Durio kutejensis
• Grewia bilamellata
• Hyptis brevipes
• Leucas aspera
• Nothofagus pumilio
• Ocimum spicatum
• Olea europaea
• Punica granatum
• Salvia dianthera
• Syzygium aromaticum
• Ternstroemia gymnanthera
• Tetracentron sinense
• Ulmus pumila

Cross-Links

• PubChem: 7163260
• LOTUS: LTS0123435
• wikiData: Q105162076