[(1S,2S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2-[(1R,2S,3S,7R,10S,12S,13R,15R,16S,17R,18R)-2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]propyl] acetate

Details

• Internal ID: c78e6003-6d6a-469e-9c97-e96abb452145
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(1S,2S)-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]-2-[(1R,2S,3S,7R,10S,12S,13R,15R,16S,17R,18R)-2,12,15-trihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]propyl] acetate
• SMILES (Canonical): CC1CC(OC1=O)C(C(C)C2C3C2(CCC45C(C(CC6C(OC7C6(C4O)OC(=O)C7)(C)C)O)C(=O)C3(O5)O)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]45[C@@H]([C@H](C[C@@H]6[C@]7([C@H]4O)[C@@H](CC(=O)O7)OC6(C)C)O)C(=O)[C@@]3(O5)O)C)OC(=O)C
• InChI: InChI=1S/C31H42O12/c1-12-9-16(40-25(12)36)22(39-14(3)32)13(2)20-23-28(20,6)7-8-29-21(24(35)31(23,38)43-29)15(33)10-17-27(4,5)41-18-11-19(34)42-30(17,18)26(29)37/h12-13,15-18,20-23,26,33,37-38H,7-11H2,1-6H3/t12-,13+,15+,16+,17+,18-,20-,21+,22+,23+,26+,28-,29-,30-,31-/m1/s1
• InChI Key: QVUWMLDZOFOLOE-GBSFDMTRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₁₂
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.26762677 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 0.50

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.42%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.46%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.14%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.62%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.72%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.63%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.40%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.69%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	86.55%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	85.92%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.20%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.16%	97.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.80%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.55%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.25%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	83.08%	94.75%
CHEMBL5028	O14672	ADAM10	82.83%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.05%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	81.84%	97.05%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.73%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.82%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.15%	96.61%

Plants that contains it

• Schisandra propinqua

Cross-Links

• PubChem: 163031534
• LOTUS: LTS0181971
• wikiData: Q105228930