[(1R,2R,4S,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoate

Details

• Internal ID: 10565b19-7df2-45c1-897e-593c241b6071
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: [(1R,2R,4S,6S,7S,8R,10S,11S,12R,14S,16S,17S,18R)-6,7-dihydroxy-4,8,18-trimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoate
• SMILES (Canonical): CC1CC2C34C(C(C5(C(C3C6C(O6)(C(C2(C1=O)O)O)C)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)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]6[C@](O6)([C@H]([C@@]2(C1=O)O)O)C)O[C@@](O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C
• InChI: InChI=1S/C34H36O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-23,25-27,29,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,25-,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1
• InChI Key: VUPIVOZJYBEXBH-DVBJWBPMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₆O₉
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.23593272 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 3.40

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	99.59%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.44%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.83%	90.17%
CHEMBL1951	P21397	Monoamine oxidase A	94.95%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.41%	83.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.14%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.08%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.81%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.16%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.97%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.78%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.94%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.16%	94.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.86%	91.07%
CHEMBL5028	O14672	ADAM10	85.09%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	84.16%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	83.49%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.17%	81.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.67%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.18%	97.09%

Plants that contains it

• Trigonostemon xyphophylloides

Cross-Links

• PubChem: 101520980
• LOTUS: LTS0047489
• wikiData: Q105297356