CID 91895323

Details

• Internal ID: 4864bcf3-7a8f-4338-8af2-6a3840db6de7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C
• SMILES (Isomeric): CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C
• InChI: InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,16(10)25)17(12)26)18(27)15(20)19(3,7-6-14(20)24)8-29-11(2)23/h12-15,17-18,24,26-28H,1,4-9H2,2-3H3/t12-,13-,14+,15+,17+,18-,19-,20+,21-,22+/m0/s1
• InChI Key: WXIZMFKMNALSKU-BWCLEITDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₈
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.19406791 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -0.60

Synonyms

• 304642-94-2
• [(1S,2S,5S,8R,9S,10S,11R,12R,15R,18R)-9,10,15,18-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
• CID 91895323
• 11-Deoxyxerophilusin VI; 19-Acetylxerophilusin III; 3-Deoxyxerophilusin VII
• HY-N1062
• AKOS032961589
• CS-0016346

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.92%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.03%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.43%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.34%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.80%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.40%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	88.39%	91.19%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.23%	97.28%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.76%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.94%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.02%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.12%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.81%	92.94%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.72%	95.71%
CHEMBL5028	O14672	ADAM10	80.86%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.67%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.61%	95.89%
CHEMBL5957	P21589	5'-nucleotidase	80.53%	97.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.02%	92.62%

Plants that contains it

• Isodon xerophilus

Cross-Links

• PubChem: 91895323
• LOTUS: LTS0181355
• wikiData: Q105314673