3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoic acid

Details

• Internal ID: 8e0d0c53-9586-4463-be2b-c0adbb3e13bd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3-[(1R,3aR,4S,4'S,5S)-1',4,4'-trimethyl-4'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,5'-cyclopentene]-4-yl]propanoic acid
• SMILES (Canonical): CC1=CCC(C12CCC3C2=CCC(C3(C)CCC(=O)O)C(=C)C)(C)C(C)C=C4C=C(C(=O)O4)C
• SMILES (Isomeric): CC1=CC[C@@]([C@@]12CC[C@H]3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)(C)[C@H](C)/C=C\4/C=C(C(=O)O4)C
• InChI: InChI=1S/C30H40O4/c1-18(2)23-8-9-25-24(28(23,6)13-12-26(31)32)11-15-30(25)20(4)10-14-29(30,7)21(5)17-22-16-19(3)27(33)34-22/h9-10,16-17,21,23-24H,1,8,11-15H2,2-7H3,(H,31,32)/b22-17-/t21-,23+,24+,28+,29+,30+/m1/s1
• InChI Key: KZXGQBBDMVLTOX-ZAXMZARQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₄
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.29265975 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.18%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.97%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.33%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.17%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	90.99%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.94%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.32%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	89.08%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.06%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.18%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.27%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.79%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.58%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.48%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.48%	95.50%
CHEMBL5028	O14672	ADAM10	82.95%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.49%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.42%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.11%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.77%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.63%	97.09%

Plants that contains it

• Abies sachalinensis

Cross-Links

• PubChem: 10671832
• LOTUS: LTS0219669
• wikiData: Q105148499