[(1R,2R,6S,7S,8R,10S,11S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate

Details

• Internal ID: 3b0e6eca-5a65-43b0-adc5-7e4e4d0c3c2b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: [(1R,2R,6S,7S,8R,10S,11S,12R,16R,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
• SMILES (Canonical): CCCCCC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
• SMILES (Isomeric): CCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
• InChI: InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,26+,28-,29+,30-,32-,33+,34?,35-,36-,37+/m1/s1
• InChI Key: CGSGRJNIABXQJQ-KUDQSKCQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₄O₁₀
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.29344760 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: 4.80

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
CHEMBL2581	P07339	Cathepsin D	98.02%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.49%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	96.11%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.98%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.29%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.79%	94.62%
CHEMBL2996	Q05655	Protein kinase C delta	92.96%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.34%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.18%	85.94%
CHEMBL1951	P21397	Monoamine oxidase A	87.28%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.86%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.46%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	84.51%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	84.33%	83.82%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.09%	83.00%
CHEMBL5028	O14672	ADAM10	83.76%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.81%	96.90%
CHEMBL299	P17252	Protein kinase C alpha	82.76%	98.03%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.86%	92.32%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.42%	92.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.35%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.31%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.21%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.06%	93.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.95%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122180653
• LOTUS: LTS0223579
• wikiData: Q104958122