Spiroinonotsuoxodiol

Details

• Internal ID: b8b3a031-0c8e-40e1-9a62-49ca0c55a713
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1'R,2S,3R,3aS,3'aR,6S,7aR,7'aR)-2,6-dihydroxy-3a,3'a,7,7,7'a-pentamethyl-1'-[(2R)-6-methylhept-5-en-2-yl]spiro[1,2,4,5,6,7a-hexahydroindene-3,5'-2,3,6,7-tetrahydro-1H-indene]-4'-one
• SMILES (Canonical): CC(CCC=C(C)C)C1CCC2(C1(CCC3(C2=O)C(CC4C3(CCC(C4(C)C)O)C)O)C)C
• SMILES (Isomeric): C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2=O)[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C
• InChI: InChI=1S/C30H50O3/c1-19(2)10-9-11-20(3)21-12-14-29(8)25(33)30(17-16-27(21,29)6)24(32)18-22-26(4,5)23(31)13-15-28(22,30)7/h10,20-24,31-32H,9,11-18H2,1-8H3/t20-,21-,22+,23+,24+,27-,28+,29+,30-/m1/s1
• InChI Key: CRIPBGQVLWFPPG-VUFDTFQMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.20

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.37%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	96.07%	94.75%
CHEMBL2581	P07339	Cathepsin D	94.80%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.39%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.85%	97.09%
CHEMBL325	Q13547	Histone deacetylase 1	90.67%	95.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.85%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.90%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.81%	95.89%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.54%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.20%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	84.10%	95.00%
CHEMBL1829	O15379	Histone deacetylase 3	83.76%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.68%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.13%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.41%	90.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.38%	90.71%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.01%	93.99%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.43%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49780664
• LOTUS: LTS0235909
• wikiData: Q77559609