CID 11037654

Details

• Internal ID: 98a118c0-9aec-4d9d-89b3-cc975a581987
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids
• IUPAC Name: (1R,2R,4S,5'S,6R,7S,8R,9R,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,14,16-triol
• InChI: InChI=1S/C27H42O5/c1-15-7-10-27(31-14-15)16(2)23-21(32-27)13-26(30)20-6-5-17-11-18(28)12-22(29)25(17,4)19(20)8-9-24(23,26)3/h5,15-16,18-23,28-30H,6-14H2,1-4H3/t15-,16-,18+,19-,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1
• InChI Key: UCMNVQWKZHALAW-MYLNJYQJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₅
• Molecular Weight: 446.60 g/mol
• Exact Mass: 446.30322444 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 3.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.36%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.01%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.07%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.98%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.84%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	91.46%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.15%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.01%	96.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.74%	89.05%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.04%	87.16%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.98%	86.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.59%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.04%	95.89%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.98%	94.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.67%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.43%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.32%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.23%	89.00%

Plants that contains it

• Dracaena angustifolia

Cross-Links

• PubChem: 11037654
• LOTUS: LTS0045117
• wikiData: Q105269996