(1S,4aR,5S,6S,8aS)-5-[(3S)-5-(2-carboxyacetyl)oxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

• Internal ID: e638477a-9d00-49b5-ab7f-154fc02721a2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aR,5S,6S,8aS)-5-[(3S)-5-(2-carboxyacetyl)oxy-3-methylpentyl]-6-hydroxy-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
• SMILES (Canonical): CC(CCC1C2(CCCC(C2CCC1(C)O)(C)C(=O)O)C)CCOC(=O)CC(=O)O
• SMILES (Isomeric): C[C@@H](CC[C@H]1[C@@]2(CCC[C@]([C@H]2CC[C@]1(C)O)(C)C(=O)O)C)CCOC(=O)CC(=O)O
• InChI: InChI=1S/C23H38O7/c1-15(9-13-30-19(26)14-18(24)25)6-7-17-21(2)10-5-11-22(3,20(27)28)16(21)8-12-23(17,4)29/h15-17,29H,5-14H2,1-4H3,(H,24,25)(H,27,28)/t15-,16-,17-,21+,22-,23-/m0/s1
• InChI Key: WGRJMFWPPWQNFE-LDIWCKMVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈O₇
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.26175355 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 4.20

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
CHEMBL221	P23219	Cyclooxygenase-1	97.74%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.74%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.57%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.16%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.13%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.80%	95.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.06%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.12%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	90.08%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.39%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.79%	91.07%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.28%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.18%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.30%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.28%	96.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.12%	93.03%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.87%	97.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.73%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	82.02%	92.50%
CHEMBL202	P00374	Dihydrofolate reductase	81.66%	89.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.64%	96.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.63%	90.71%
CHEMBL2581	P07339	Cathepsin D	81.07%	98.95%
CHEMBL4302	P08183	P-glycoprotein 1	80.85%	92.98%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.72%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.61%	94.62%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.58%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.03%	96.61%

Plants that contains it

• Olearia teretifolia

Cross-Links

• PubChem: 162960044
• LOTUS: LTS0185798
• wikiData: Q105304829