Sootepin A

Details

• Internal ID: 1083f2e6-590c-476f-9310-cab6e4c014bf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-14-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate
• SMILES (Canonical): CC(CCC=C(C)CO)C1CCC2(C1(CCC34C2CC5C(C3(C4)CCC(=O)OC)C(=C)C(=O)O5)C)C
• SMILES (Isomeric): C[C@H](CC/C=C(\C)/CO)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)OC)C(=C)C(=O)O5)C)C
• InChI: InChI=1S/C31H46O5/c1-19(17-32)8-7-9-20(2)22-10-12-29(5)24-16-23-26(21(3)27(34)36-23)31(13-11-25(33)35-6)18-30(24,31)15-14-28(22,29)4/h8,20,22-24,26,32H,3,7,9-18H2,1-2,4-6H3/b19-8+/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
• InChI Key: LSBCUXSKJRJJJU-PXERRMOCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₅
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.33452456 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 7.00

Synonyms

• CHEMBL557247

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.63%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.41%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.57%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.60%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.80%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.59%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.45%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	88.13%	97.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.68%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.64%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.38%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.66%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.79%	93.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.70%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.70%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.18%	95.17%
CHEMBL299	P17252	Protein kinase C alpha	83.93%	98.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.55%	93.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.55%	95.71%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.25%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.42%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.39%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.27%	91.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.62%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.18%	97.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.03%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.90%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.70%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.32%	94.33%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.25%	80.00%

Plants that contains it

• Gardenia sootepensis

Cross-Links

• PubChem: 44179867
• LOTUS: LTS0122041
• wikiData: Q105156452