[(1R,2R,4S,6S,7S,8S,10S,11S,12R,14S,16S,17S,18R)-7-acetyloxy-6-hydroxy-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: a6d8b817-676f-4e6e-b5db-c4b3da5bd332
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
• IUPAC Name: [(1R,2R,4S,6S,7S,8S,10S,11S,12R,14S,16S,17S,18R)-7-acetyloxy-6-hydroxy-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)OC(=O)C)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)OC(=O)C)C)O[C@@](O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C
• InChI: InChI=1S/C36H38O10/c1-18(2)34-27(42-30(39)22-13-9-7-10-14-22)20(4)35-24-17-19(3)26(38)33(24,40)31(41-21(5)37)32(6)28(43-32)25(35)29(34)44-36(45-34,46-35)23-15-11-8-12-16-23/h7-16,19-20,24-25,27-29,31,40H,1,17H2,2-6H3/t19-,20+,24+,25-,27-,28-,29+,31+,32-,33+,34-,35-,36+/m0/s1
• InChI Key: OBZYCBUZPWNMRF-YGKGXKABSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈O₁₀
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.24649740 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: 4.00

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	99.45%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	97.67%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.90%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.80%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	93.50%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.93%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.34%	99.23%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.48%	83.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.88%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.59%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.44%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.10%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.84%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.77%	97.79%
CHEMBL5028	O14672	ADAM10	86.01%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.20%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.13%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.77%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.13%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.84%	81.11%

Plants that contains it

• Trigonostemon xyphophylloides

Cross-Links

• PubChem: 101520981
• LOTUS: LTS0030717
• wikiData: Q105189237