Clerodenoside A

Details

• Internal ID: 622cc63f-a017-4bf8-814d-bf346d6a5127
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC(=O)C)OC(=O)C)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)OC)O)O)OC(=O)C)OC(=O)C)O
• InChI: InChI=1S/C35H44O17/c1-17-28(42)31(48-18(2)37)33(49-19(3)38)35(47-17)52-32-29(43)34(46-13-12-21-7-10-24(44-4)23(40)14-21)50-26(16-36)30(32)51-27(41)11-8-20-6-9-22(39)25(15-20)45-5/h6-11,14-15,17,26,28-36,39-40,42-43H,12-13,16H2,1-5H3/b11-8+/t17-,26+,28-,29+,30+,31+,32+,33+,34+,35-/m0/s1
• InChI Key: FKQAKDVHZLFUIJ-QHQROHLOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₁₇
• Molecular Weight: 736.70 g/mol
• Exact Mass: 736.25784993 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: 1.30

Synonyms

• 164022-75-7
• HY-N3597
• AKOS040761515
• FS-10455
• CS-0023914

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	99.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.28%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.03%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.86%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.39%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.47%	99.17%
CHEMBL3194	P02766	Transthyretin	93.93%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.32%	86.92%
CHEMBL1951	P21397	Monoamine oxidase A	91.26%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.84%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.80%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.59%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.56%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.60%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.40%	95.89%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.80%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.53%	91.19%

Plants that contains it

• Avicennia marina
• Phlogacanthus curviflorus

Cross-Links

• PubChem: 91884991
• LOTUS: LTS0154224
• wikiData: Q104996739