[(1R,2S,3R,5R,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate

Details

• Internal ID: ec76e0ee-aaa0-49c5-afbc-f5f31c272b64
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1R,2S,3R,5R,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-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(CCCC23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)C
• SMILES (Isomeric): CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)C(=C)C5=O)O)(OC3)O)O)C
• InChI: InChI=1S/C22H30O7/c1-11-13-7-14(24)15-20-6-4-5-19(3,9-28-12(2)23)16(20)18(26)22(27,29-10-20)21(15,8-13)17(11)25/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15-,16+,18-,19-,20+,21-,22+/m0/s1
• InChI Key: XQPBZGQNCZAVQT-QRQZOQOPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₇
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.19915329 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 0.40

Synonyms

• CHEBI:67685
• Q27136158

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	97.63%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.92%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.76%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.45%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.35%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.94%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.20%	96.77%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.41%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.19%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.89%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.71%	82.69%
CHEMBL259	P32245	Melanocortin receptor 4	86.54%	95.38%
CHEMBL1937	Q92769	Histone deacetylase 2	86.36%	94.75%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.72%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.14%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.61%	95.71%
CHEMBL221	P23219	Cyclooxygenase-1	83.24%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.51%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.57%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.74%	96.90%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.69%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.58%	92.62%

Plants that contains it

• Isodon adenolomus
• Isodon enanderianus
• Isodon japonicus
• Isodon trichocarpus
• Isodon wikstroemioides

Cross-Links

• PubChem: 70697969
• LOTUS: LTS0216933
• wikiData: Q27136158