(1S,2R,3R,5R,8R,9R,10R,11S,15R,16R)-3,9,10,15-tetrahydroxy-12,12-dimethyl-16-(3-methylbutoxy)-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

Details

• Internal ID: 15cabb81-440b-4794-adb2-c9da06a23201
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,2R,3R,5R,8R,9R,10R,11S,15R,16R)-3,9,10,15-tetrahydroxy-12,12-dimethyl-16-(3-methylbutoxy)-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
• SMILES (Canonical): CC(C)CCOC1C23C(CCC(C2C(C(O1)(C45C3C(CC(C4)C(=C)C5=O)O)O)O)(C)C)O
• SMILES (Isomeric): CC(C)CCO[C@H]1[C@]23[C@@H](CCC([C@@H]2[C@H]([C@](O1)([C@@]45[C@@H]3[C@@H](C[C@@H](C4)C(=C)C5=O)O)O)O)(C)C)O
• InChI: InChI=1S/C25H38O7/c1-12(2)7-9-31-21-24-16(27)6-8-22(4,5)18(24)20(29)25(30,32-21)23-11-14(13(3)19(23)28)10-15(26)17(23)24/h12,14-18,20-21,26-27,29-30H,3,6-11H2,1-2,4-5H3/t14-,15+,16+,17-,18-,20+,21+,23+,24-,25-/m0/s1
• InChI Key: RMWBMYMFKZGQCP-NCMKRWSHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₇
• Molecular Weight: 450.60 g/mol
• Exact Mass: 450.26175355 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 1.60

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.93%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	94.32%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	93.84%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.38%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.87%	90.08%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.65%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.46%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.90%	85.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.71%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.33%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.02%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	83.59%	95.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.29%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.87%	96.90%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.62%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.56%	99.23%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.40%	95.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.84%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.29%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.14%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.25%	82.69%

Plants that contains it

• Hexalobus crispiflorus
• Hexalobus monopetalus
• Isodon rubescens
• Isolona congolana

Cross-Links

• PubChem: 162844654
• LOTUS: LTS0062323
• wikiData: Q104912988