(1S,2R,6S,8S,9S,10R,12R,13R,16R)-6,8,9,12-tetrahydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-4-ene-3,15-dione

Details

• Internal ID: aa0975c9-0984-4536-890e-c5a0b0886163
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones
• IUPAC Name: (1S,2R,6S,8S,9S,10R,12R,13R,16R)-6,8,9,12-tetrahydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-4-ene-3,15-dione
• SMILES (Canonical): CC1C2C(C3C(C1C(=O)O2)(C(=O)C=C4C3(C(C(CC4(C)O)O)O)C)C)O
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@@H](C3[C@]([C@H]1C(=O)O2)(C(=O)C=C4[C@@]3([C@@H]([C@H](C[C@]4(C)O)O)O)C)C)O
• InChI: InChI=1S/C19H26O7/c1-7-11-16(24)26-13(7)12(22)14-18(3)9(5-10(21)19(11,14)4)17(2,25)6-8(20)15(18)23/h5,7-8,11-15,20,22-23,25H,6H2,1-4H3/t7-,8+,11-,12+,13-,14?,15-,17+,18+,19+/m1/s1
• InChI Key: QUFLNHZPMHQJKG-LVRHHSPXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₇
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.16785316 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -1.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.71%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.69%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.28%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.43%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.20%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.89%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.84%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.32%	97.25%

Plants that contains it

• Eurycoma longifolia

Cross-Links

• PubChem: 118708394
• LOTUS: LTS0124050
• wikiData: Q105228134