(3aR,3bS,5aS,6R,8aS,8bS,10R,10aS)-10-hydroxy-6-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3a,5a-dimethyl-3-oxo-3b,4,5,6,7,8,8a,8b,9,10-decahydroindeno[6,7-e]indene-10a-carbaldehyde

Details

• Internal ID: 9b9587cd-1490-46f0-9dba-514ce6ed6ec8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: (3aR,3bS,5aS,6R,8aS,8bS,10R,10aS)-10-hydroxy-6-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3a,5a-dimethyl-3-oxo-3b,4,5,6,7,8,8a,8b,9,10-decahydroindeno[6,7-e]indene-10a-carbaldehyde
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=C5)C)C=O)O)C)CO
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@]5([C@@]4(C(=O)C=C5)C)C=O)O)C)CO
• InChI: InChI=1S/C28H38O6/c1-15-11-22(34-25(33)18(15)13-29)16(2)19-5-6-20-17-12-24(32)28(14-30)10-8-23(31)27(28,4)21(17)7-9-26(19,20)3/h8,10,14,16-17,19-22,24,29,32H,5-7,9,11-13H2,1-4H3/t16-,17-,19+,20-,21-,22+,24+,26+,27-,28+/m0/s1
• InChI Key: NRUAJFGNWWQRRL-GOXWLBPLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₆
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.26683893 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.30

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.41%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.06%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.83%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.73%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.82%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	88.51%	97.79%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.65%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.64%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	85.75%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.09%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.23%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	83.93%	94.75%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.92%	83.10%
CHEMBL226	P30542	Adenosine A1 receptor	83.87%	95.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.83%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.47%	99.23%
CHEMBL5028	O14672	ADAM10	82.77%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.69%	90.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.51%	88.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.59%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.55%	93.56%
CHEMBL1871	P10275	Androgen Receptor	81.35%	96.43%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.13%	96.37%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.90%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.22%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.00%	97.25%

Plants that contains it

• Withania aristata

Cross-Links

• PubChem: 66572354
• LOTUS: LTS0081628
• wikiData: Q105184806