[(1S,12S,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] (E)-2-methylbut-2-enoate

Details

• Internal ID: 43daa9a9-b23b-4f3c-8f8e-e9b0e6b2cc6b
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1S,12S,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] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C(C(C2=CC(=C(C(=O)C23COC4=C3C1=CC5=C4OCO5)OC)OC)O)C)C
• SMILES (Isomeric): C/C=C(\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/C27H30O9/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/h7-9,13-14,20-21,28H,10-11H2,1-6H3/b12-7+/t13-,14+,20+,21-,27-/m0/s1
• InChI Key: XUIUDMCZUMRZDC-GNSHUBFVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₉
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.18898253 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.00

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	98.64%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.14%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.99%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.29%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.96%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.52%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.26%	94.80%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.71%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.20%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.41%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.38%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.87%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.20%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.78%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	85.06%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.29%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.88%	95.50%
CHEMBL2535	P11166	Glucose transporter	82.61%	98.75%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.70%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.46%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	80.41%	94.73%

Plants that contains it

• Kadsura heteroclita

Cross-Links

• PubChem: 162926707
• LOTUS: LTS0263297
• wikiData: Q105342334