[(1R,2R,4R,6S,7R,8S,9R,10S,11R,13S,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-16-yl] acetate

Details

• Internal ID: 53442d90-f9ec-4de9-b34c-5bed4f6a3224
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: [(1R,2R,4R,6S,7R,8S,9R,10S,11R,13S,15S,16R,17R)-6,7,8,9-tetrahydroxy-8-(hydroxymethyl)-4,17-dimethyl-5-oxo-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-16-yl] acetate
• SMILES (Canonical): CC1CC2C34C(C(C5(C(C3C(C(C(C2(C1=O)O)O)(CO)O)O)OC(O4)(O5)C6=CC=CC=C6)C(=C)C)OC(=O)C)C
• SMILES (Isomeric): C[C@@H]1C[C@H]2[C@@]34[C@@H]([C@H]([C@]5([C@@H]([C@@H]3[C@H]([C@]([C@H]([C@@]2(C1=O)O)O)(CO)O)O)O[C@@](O4)(O5)C6=CC=CC=C6)C(=C)C)OC(=O)C)C
• InChI: InChI=1S/C29H36O11/c1-13(2)27-22(37-16(5)31)15(4)28-18-11-14(3)20(32)26(18,36)24(34)25(35,12-30)21(33)19(28)23(27)38-29(39-27,40-28)17-9-7-6-8-10-17/h6-10,14-15,18-19,21-24,30,33-36H,1,11-12H2,2-5H3/t14-,15-,18-,19+,21-,22-,23-,24-,25+,26-,27+,28+,29-/m1/s1
• InChI Key: SEXUAJFNRBNIBX-ZBZOBOIWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₁
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.22576196 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 0.20

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
CHEMBL4040	P28482	MAP kinase ERK2	98.32%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.43%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.86%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.12%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.40%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.50%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	88.42%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	86.55%	97.79%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.99%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.70%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	85.00%	90.17%
CHEMBL5028	O14672	ADAM10	84.97%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.77%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.03%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.71%	99.23%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.58%	94.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.47%	82.69%

Plants that contains it

• Daphne genkwa

Cross-Links

• PubChem: 162943851
• LOTUS: LTS0137210
• wikiData: Q105251600