Kadangustin D

Details

• Internal ID: 1cc23cce-92a0-49b6-bca1-dfbbdcc10556
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(8S,9S,10R,11S)-11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-3-phenylprop-2-enoate
• SMILES (Canonical): CC1C(C(C2=CC(=C(C(=C2C3=C(C(=C(C=C3C1OC(=O)C)OC)OC)OC)O)OC)OC)OC(=O)C=CC4=CC=CC=C4)C
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H](C2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]1OC(=O)C)OC)OC)OC)O)OC)OC)OC(=O)/C=C/C4=CC=CC=C4)C
• InChI: InChI=1S/C34H38O10/c1-18-19(2)31(44-26(36)15-14-21-12-10-9-11-13-21)22-16-24(38-4)32(40-6)29(37)27(22)28-23(30(18)43-20(3)35)17-25(39-5)33(41-7)34(28)42-8/h9-19,30-31,37H,1-8H3/b15-14+/t18-,19+,30+,31+/m1/s1
• InChI Key: CIBGLFBJCVCPRD-OISPCQEASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₈O₁₀
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.24649740 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 5.90

Synonyms

• CHEMBL499278

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	98.84%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.16%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.75%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.88%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.67%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.86%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.78%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.44%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.38%	94.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.17%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.04%	95.50%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.88%	93.99%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.14%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.44%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.23%	98.95%
CHEMBL2535	P11166	Glucose transporter	83.13%	98.75%
CHEMBL5028	O14672	ADAM10	82.96%	97.50%

Plants that contains it

• Kadsura angustifolia

Cross-Links

• PubChem: 24862693
• LOTUS: LTS0132260
• wikiData: Q104959588