Abscisterol D

Details

• Internal ID: 630af0fb-04e4-4cc0-82fc-83cdf4b69152
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,2R,5S,6E,9R,10R,13S,15S)-5-methyl-6-(5-methyl-4-methylidenehexylidene)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-ol
• SMILES (Canonical): CC(C)C(=C)CCC=C1CCC2C1(CCC3C24CCC5C3(CCC(C5)O)CO4)C
• SMILES (Isomeric): CC(C)C(=C)CC/C=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24CC[C@@H]5[C@@]3(CC[C@@H](C5)O)CO4)C
• InChI: InChI=1S/C27H42O2/c1-18(2)19(3)6-5-7-20-8-9-23-25(20,4)13-12-24-26-14-11-22(28)16-21(26)10-15-27(23,24)29-17-26/h7,18,21-24,28H,3,5-6,8-17H2,1-2,4H3/b20-7+/t21-,22-,23+,24+,25+,26+,27+/m0/s1
• InChI Key: FTLICNMHWMKCKU-VNUJQWEPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₂
• Molecular Weight: 398.60 g/mol
• Exact Mass: 398.318480578 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 6.10

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	99.14%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.37%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.85%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.85%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.21%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.21%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.17%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.88%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.22%	82.69%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.13%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.06%	95.89%
CHEMBL233	P35372	Mu opioid receptor	84.94%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.76%	95.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.32%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.74%	92.62%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.19%	89.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.19%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.30%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.98%	95.56%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.51%	99.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.50%	92.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586876
• LOTUS: LTS0134655
• wikiData: Q77516594