(4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

Details

• Internal ID: 16e82748-ba0b-4af3-bea5-3e4963bdeccc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aR,6aR,6bS,8aS,10S,12aR,14S,14aR,14bS)-10,14-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
• SMILES (Canonical): CC1(CC2C3=CC(C4C5(CCC(=O)C(C5CCC4(C3(CCC2(CC1O)C)C)C)(C)C)C)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@]3(C(=C[C@@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)O)[C@@H]1CC([C@H](C2)O)(C)C)C
• InChI: InChI=1S/C30H48O3/c1-25(2)16-19-18-15-20(31)24-28(6)11-10-22(32)26(3,4)21(28)9-12-30(24,8)29(18,7)14-13-27(19,5)17-23(25)33/h15,19-21,23-24,31,33H,9-14,16-17H2,1-8H3/t19-,20-,21-,23-,24+,27-,28-,29+,30+/m0/s1
• InChI Key: SJSQJWPYOVMRAP-QAJZNANDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 6.20

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
CHEMBL221	P23219	Cyclooxygenase-1	95.91%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.22%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.10%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.39%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.34%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	88.14%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	86.79%	95.38%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.56%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.94%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.55%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.32%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.59%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.38%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.03%	92.94%
CHEMBL1871	P10275	Androgen Receptor	80.67%	96.43%

Plants that contains it

• Semialarium mexicanum

Cross-Links

• PubChem: 24814450
• LOTUS: LTS0213587
• wikiData: Q105254533