[(1S,12R,13R,14S,15R)-15-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (2R)-2-methylbutanoate

Details

• Internal ID: 36049d4a-91c3-4ceb-9b75-b76ca71d5d47
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1S,12R,13R,14S,15R)-15-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C(C(C2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)O)C)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=O)[C@@]23COC4=C3C1=CC5=C4OCO5)OC)OC)O)C)C
• InChI: InChI=1S/C27H32O9/c1-7-12(2)26(30)36-21-14(4)13(3)20(28)16-9-17(31-5)23(32-6)25(29)27(16)10-33-24-19(27)15(21)8-18-22(24)35-11-34-18/h8-9,12-14,20-21,28H,7,10-11H2,1-6H3/t12-,13+,14-,20-,21-,27+/m1/s1
• InChI Key: NLKPUZXCJQUGOU-FRFPJSIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₉
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.20463259 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.45%	96.77%
CHEMBL2581	P07339	Cathepsin D	97.65%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.49%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.37%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.86%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.74%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	94.16%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.13%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.63%	95.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.59%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.46%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.27%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.15%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	89.82%	89.63%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.30%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.13%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.63%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	84.96%	90.17%
CHEMBL2535	P11166	Glucose transporter	84.41%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.09%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.71%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.22%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.95%	96.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.73%	82.69%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.71%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.57%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	80.29%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.05%	100.00%

Plants that contains it

• Kadsura coccinea

Cross-Links

• PubChem: 162954567
• LOTUS: LTS0006105
• wikiData: Q105181397