(3R,4R,6R,8R)-3-benzoyl-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione

Details

• Internal ID: f1e5f7eb-16f7-4d84-bc9e-25336111f3c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3R,4R,6R,8R)-3-benzoyl-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-(2-hydroxypropan-2-yl)-7,7-dimethyl-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]tricyclo[4.3.1.13,8]undecane-2,9,11-trione
• SMILES (Canonical): CC(=CCC(CC12CC3CC(C(C1=O)(C(=O)C(C2=O)(C3(C)C)CC(C(C)(C)O)O)C(=O)C4=CC=CC=C4)C(C)(C)O)C(=C)C)C
• SMILES (Isomeric): CC(=CC[C@@H](CC12C[C@H]3C[C@H]([C@@](C1=O)(C(=O)[C@@](C2=O)(C3(C)C)C[C@H](C(C)(C)O)O)C(=O)C4=CC=CC=C4)C(C)(C)O)C(=C)C)C
• InChI: InChI=1S/C38H52O7/c1-22(2)16-17-25(23(3)4)19-36-20-26-18-27(34(7,8)44)38(31(36)42,29(40)24-14-12-11-13-15-24)32(43)37(30(36)41,33(26,5)6)21-28(39)35(9,10)45/h11-16,25-28,39,44-45H,3,17-21H2,1-2,4-10H3/t25-,26+,27-,28+,36?,37+,38+/m0/s1
• InChI Key: OJQJSWYYBRLADU-QCJGIFCZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₂O₇
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.37130399 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 6.40

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	97.01%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.11%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.37%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.66%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.42%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.13%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.81%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	88.50%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.85%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.55%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.44%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.73%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.64%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.82%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.26%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.16%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.95%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.88%	97.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.73%	97.21%
CHEMBL5028	O14672	ADAM10	81.21%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.69%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.63%	96.95%

Plants that contains it

• Garcinia multiflora

Cross-Links

• PubChem: 163185437
• LOTUS: LTS0040042
• wikiData: Q105193215