[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

Details

• Internal ID: ad5b799d-8464-4cd4-aebc-5251f63ec574
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• SMILES (Canonical): CC(=CCOC(=O)C)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)OC3(CCCC4(C3CC(CC4)C(C)(C)O)C)C)C
• SMILES (Isomeric): C/C(=C\COC(=O)C)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O[C@@]3(CCC[C@]4([C@H]3C[C@@H](CC4)C(C)(C)O)C)C)C
• InChI: InChI=1S/C37H60O5/c1-25(17-23-41-27(3)38)12-14-29-26(2)13-15-30-35(29,7)19-11-20-36(30,8)32(39)42-37(9)21-10-18-34(6)22-16-28(24-31(34)37)33(4,5)40/h17,28-31,40H,2,10-16,18-24H2,1,3-9H3/b25-17+/t28-,29+,30-,31-,34-,35-,36+,37-/m1/s1
• InChI Key: QIVLWPIJESKEMW-JHJDZIRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₅
• Molecular Weight: 584.90 g/mol
• Exact Mass: 584.44407501 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 8.90

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	99.81%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.96%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.49%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.37%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.13%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.65%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.33%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.22%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.78%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.61%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.45%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.22%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.71%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.12%	89.34%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.84%	96.90%
CHEMBL228	P31645	Serotonin transporter	80.41%	95.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.34%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.02%	94.33%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 162875903
• LOTUS: LTS0021121
• wikiData: Q105222422