CID 11201318

Details

• Internal ID: 6f121704-8cf9-48fb-a3e6-ed0af936a29d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)O)C)C)C)OC1
• SMILES (Isomeric): C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1
• InChI: InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChI Key: NCLLSOCDVMFDSK-FTGINFJWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₄
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.32395988 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 5.50

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	94.12%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.62%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.87%	89.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.85%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.69%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	88.34%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.55%	96.38%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.41%	97.31%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	86.27%	98.99%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.86%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	83.99%	95.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.97%	92.86%
CHEMBL204	P00734	Thrombin	82.85%	96.01%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.75%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.73%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.28%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.23%	94.45%
CHEMBL233	P35372	Mu opioid receptor	82.14%	97.93%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.96%	97.28%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.69%	95.50%
CHEMBL1914	P06276	Butyrylcholinesterase	81.52%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.99%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.78%	90.17%
CHEMBL1871	P10275	Androgen Receptor	80.66%	96.43%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.40%	97.86%

Plants that contains it

• Cordyline australis
• Cordyline stricta

Cross-Links

• PubChem: 11201318
• LOTUS: LTS0093449
• wikiData: Q105177250