[(1R,3R,3aR,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate

Details

• Internal ID: 223b0bef-5be2-44a9-b926-d0c7b0d15c4b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [(1R,3R,3aR,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,3a,4,5,6,6a,8,9,10-decahydrobenzo[d][2]benzofuran-5-yl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1CC2C(OC(C23CCC(C(C3C1)(C)CCC(=C)C=C)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@H]1C[C@H]2[C@H](O[C@@H]([C@]23CC[C@H]([C@@]([C@@H]3C1)(C)CCC(=C)C=C)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H44O7/c1-9-17(3)11-13-28(8)19(5)12-14-29-23(26(33-20(6)30)36-27(29)34-21(7)31)15-22(16-24(28)29)35-25(32)18(4)10-2/h9,18-19,22-24,26-27H,1,3,10-16H2,2,4-8H3/t18-,19-,22+,23+,24+,26+,27+,28-,29-/m1/s1
• InChI Key: FXNJDKQQRAXPRJ-ZBXTWRGDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₇
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.30870374 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 7.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.23%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.31%	83.82%
CHEMBL2996	Q05655	Protein kinase C delta	96.41%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.17%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.35%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	91.54%	91.19%
CHEMBL299	P17252	Protein kinase C alpha	90.74%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.35%	96.47%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.91%	96.95%
CHEMBL233	P35372	Mu opioid receptor	88.78%	97.93%
CHEMBL236	P41143	Delta opioid receptor	88.29%	99.35%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.21%	95.17%
CHEMBL2581	P07339	Cathepsin D	86.75%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.68%	89.05%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	86.06%	82.05%
CHEMBL237	P41145	Kappa opioid receptor	85.99%	98.10%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.35%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.28%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.96%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.55%	82.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.45%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.26%	89.50%
CHEMBL5028	O14672	ADAM10	82.92%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.84%	92.62%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.76%	97.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.75%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.87%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.80%	89.62%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.80%	92.86%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.61%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.98%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.18%	95.50%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	80.17%	97.88%

Plants that contains it

• Casearia corymbosa

Cross-Links

• PubChem: 162983658
• LOTUS: LTS0000066
• wikiData: Q105004121