(3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

Details

• Internal ID: 73363b40-1544-4aca-b8b0-b8f7a4b40c9c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3R)-5-[(1R,4aR,7S,8aS)-7-[(2S,3S)-2,3-dihydroxy-2-methylbutanoyl]oxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
• SMILES (Canonical): CC1=CCC2C(CC(CC2(C1CCC(C)CC(=O)O)C)OC(=O)C(C)(C(C)O)O)(C)C
• SMILES (Isomeric): CC1=CC[C@H]2[C@@]([C@@H]1CC[C@@H](C)CC(=O)O)(C[C@H](CC2(C)C)OC(=O)[C@](C)([C@H](C)O)O)C
• InChI: InChI=1S/C25H42O6/c1-15(12-21(27)28)8-10-19-16(2)9-11-20-23(4,5)13-18(14-24(19,20)6)31-22(29)25(7,30)17(3)26/h9,15,17-20,26,30H,8,10-14H2,1-7H3,(H,27,28)/t15-,17+,18+,19-,20-,24-,25+/m1/s1
• InChI Key: OTBHAYSBMVNSRJ-YNPKEXGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₂O₆
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.29813906 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 4.30

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	98.91%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.27%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	96.10%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.33%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.40%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.37%	94.45%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	94.29%	94.97%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.66%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.53%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.19%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.81%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.28%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.96%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.11%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.62%	100.00%
CHEMBL5028	O14672	ADAM10	80.39%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.07%	95.89%

Plants that contains it

• Brickellia laciniata

Cross-Links

• PubChem: 163195517
• LOTUS: LTS0075489
• wikiData: Q105199470