methyl (E)-5-[(1S,2R,4aS,6S,7R,8aS)-1,6,7-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate

Details

• Internal ID: 4af1615d-3e1d-4f42-92a9-a08c96868331
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl (E)-5-[(1S,2R,4aS,6S,7R,8aS)-1,6,7-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
• SMILES (Canonical): CC1CCC2C(C(C(CC2(C1(CCC(=CC(=O)OC)C)O)C)O)O)(C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@]([C@@]1(CC/C(=C/C(=O)OC)/C)O)(C[C@H]([C@H](C2(C)C)O)O)C
• InChI: InChI=1S/C21H36O5/c1-13(11-17(23)26-6)9-10-21(25)14(2)7-8-16-19(3,4)18(24)15(22)12-20(16,21)5/h11,14-16,18,22,24-25H,7-10,12H2,1-6H3/b13-11+/t14-,15-,16+,18-,20+,21+/m1/s1
• InChI Key: HLWQPWKHHFLJCJ-JRWQPYMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₅
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.25627424 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.50

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	98.18%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.36%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.35%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.44%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.65%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.09%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.10%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.48%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.23%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.10%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.04%	99.17%
CHEMBL2581	P07339	Cathepsin D	82.03%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.21%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.98%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.91%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.62%	100.00%

Plants that contains it

• Nolana rostrata

Cross-Links

• PubChem: 101707496
• LOTUS: LTS0062173
• wikiData: Q105030360