Yfwgivsxyiaunl-ptukzhmtsa-

Details

• Internal ID: 9e9b1d56-60d1-408f-8b7c-8d4ac098e456
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,3R,4R,5R,7S,8R,9R,10Z,12S,13S,14S)-4,13-diacetyloxy-9-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
• SMILES (Canonical): CC1CC23C(=O)C(C(C4C(C4(C)C)C(C(C(=CC2(C1OC(=O)C)O3)C)O)OC(=O)C5=CC=CC=C5)OC(=O)C)C
• SMILES (Isomeric): C[C@H]1C[C@]23C(=O)[C@@H]([C@@H]([C@@H]4[C@@H](C4(C)C)[C@H]([C@@H](/C(=C\[C@@]2([C@H]1OC(=O)C)O3)/C)O)OC(=O)C5=CC=CC=C5)OC(=O)C)C
• InChI: InChI=1S/C31H38O9/c1-15-13-31-27(38-19(5)33)16(2)14-30(31,40-31)26(35)17(3)24(37-18(4)32)21-22(29(21,6)7)25(23(15)34)39-28(36)20-11-9-8-10-12-20/h8-13,16-17,21-25,27,34H,14H2,1-7H3/b15-13-/t16-,17+,21-,22+,23+,24-,25+,27-,30-,31-/m0/s1
• InChI Key: YFWGIVSXYIAUNL-PTUKZHMTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈O₉
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.25158279 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 3.30

Synonyms

• InChI=1/C31H38O9/c1-15-13-31-27(38-19(5)33)16(2)14-30(31,40-31)26(35)17(3)24(37-18(4)32)21-22(29(21,6)7)25(23(15)34)39-28(36)20-11-9-8-10-12-20/h8-13,16-17,21-25,27,34H,14H2,1-7H3/b15-13-/t16-,17+,21-,22+,23+,24-,25+,27-,30-,31-/m0/s1

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.51%	86.33%
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.43%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.60%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.28%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	91.34%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.75%	83.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.18%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.60%	81.11%
CHEMBL2996	Q05655	Protein kinase C delta	84.87%	97.79%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.46%	85.14%
CHEMBL5028	O14672	ADAM10	84.41%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.98%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.36%	97.14%

Plants that contains it

• Euphorbia antiquorum

Cross-Links

• PubChem: 21636312
• LOTUS: LTS0213442
• wikiData: Q105347849