(8R,8aS,9S,10aS)-8-[(1R)-2,2-dimethylcyclopentyl]-2,2,4,4,10a-pentamethyl-7-methylidene-9-propan-2-yl-6,8,8a,9-tetrahydro-5H-xanthene-1,3-dione

Details

• Internal ID: e585f778-d3da-4283-bb32-e96b2222f63f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (8R,8aS,9S,10aS)-8-[(1R)-2,2-dimethylcyclopentyl]-2,2,4,4,10a-pentamethyl-7-methylidene-9-propan-2-yl-6,8,8a,9-tetrahydro-5H-xanthene-1,3-dione
• SMILES (Canonical): CC(C)C1C2C(C(=C)CCC2(OC3=C1C(=O)C(C(=O)C3(C)C)(C)C)C)C4CCCC4(C)C
• SMILES (Isomeric): CC(C)[C@H]1[C@@H]2[C@H](C(=C)CC[C@@]2(OC3=C1C(=O)C(C(=O)C3(C)C)(C)C)C)[C@H]4CCCC4(C)C
• InChI: InChI=1S/C29H44O3/c1-16(2)19-21-23(30)27(6,7)25(31)28(8,9)24(21)32-29(10)15-13-17(3)20(22(19)29)18-12-11-14-26(18,4)5/h16,18-20,22H,3,11-15H2,1-2,4-10H3/t18-,19-,20-,22-,29+/m1/s1
• InChI Key: TUBFXKZFEGFKBF-KBJYSKHKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₃
• Molecular Weight: 440.70 g/mol
• Exact Mass: 440.32904526 g/mol
• Topological Polar Surface Area (TPSA): 43.40 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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.65%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	96.00%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.22%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.44%	96.38%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	92.91%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.87%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.38%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.22%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.99%	85.14%
CHEMBL1871	P10275	Androgen Receptor	89.11%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.75%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.35%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.12%	96.09%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	87.21%	88.81%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.10%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.52%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	85.92%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.61%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.33%	93.04%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.53%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.50%	99.23%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.34%	97.50%
CHEMBL237	P41145	Kappa opioid receptor	83.08%	98.10%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.80%	92.88%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.75%	99.18%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.71%	93.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.62%	91.24%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.73%	90.24%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.37%	88.56%

Plants that contains it

• Myrtus communis

Cross-Links

• PubChem: 163036858
• LOTUS: LTS0192914
• wikiData: Q105264655