[(1S,2S,5R,6R,8S,9R,10S,11R,12S,13S,15R)-9,10,13,15-tetrahydroxy-6,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl] acetate

Details

• Internal ID: fafd16c0-b943-4f95-9246-b48eb47659c9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,2S,5R,6R,8S,9R,10S,11R,12S,13S,15R)-9,10,13,15-tetrahydroxy-6,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl] acetate
• SMILES (Canonical): CC1C2CCC3C(C2)(C1=O)C4(C(C5C3(CO4)C(CC(C5(C)OC(=O)C)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]2CC[C@@H]3[C@@](C2)(C1=O)[C@@]4([C@H]([C@H]5[C@@]3(CO4)[C@@H](C[C@@H]([C@@]5(C)OC(=O)C)O)O)O)O
• InChI: InChI=1S/C21H30O8/c1-9-11-4-5-12-19-8-28-21(27,20(12,7-11)16(9)25)17(26)15(19)18(3,29-10(2)22)13(23)6-14(19)24/h9,11-15,17,23-24,26-27H,4-8H2,1-3H3/t9-,11-,12+,13+,14-,15-,17+,18-,19-,20+,21+/m1/s1
• InChI Key: FIJDDNUUPSIQJH-OKIPPPATSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₈
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.19406791 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -0.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.66%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.53%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.52%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.39%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.03%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.97%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	87.03%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.83%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.28%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.71%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.63%	97.28%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.43%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.92%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.77%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.62%	97.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.37%	93.04%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.29%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.06%	95.89%

Plants that contains it

• Isodon rosthornii

Cross-Links

• PubChem: 73350630
• LOTUS: LTS0130504
• wikiData: Q104995735