3-[(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-3-oxopropanoic acid

Details

• Internal ID: 39e80f08-3e65-4e24-9c52-6edddf07b85e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 3-[(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-3-oxopropanoic acid
• SMILES (Canonical): CC=C(C)C(=O)OCC1(CCCC2(C1CCC(C2CCC(C)CCOC(=O)CC(=O)O)(C)O)C)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC[C@]1(CCC[C@@]2([C@@H]1CC[C@]([C@H]2CC[C@H](C)CCOC(=O)CC(=O)O)(C)O)C)C
• InChI: InChI=1S/C28H46O7/c1-7-20(3)25(32)35-18-26(4)13-8-14-27(5)21(26)11-15-28(6,33)22(27)10-9-19(2)12-16-34-24(31)17-23(29)30/h7,19,21-22,33H,8-18H2,1-6H3,(H,29,30)/b20-7-/t19-,21+,22-,26+,27+,28-/m0/s1
• InChI Key: SZWLIXDZSIBNOJ-ILDDZXLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₆O₇
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.32435380 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 6.00

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	99.31%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	98.45%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.57%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.82%	96.47%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.22%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	91.97%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.94%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.69%	94.62%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	90.16%	96.00%
CHEMBL2581	P07339	Cathepsin D	88.80%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.21%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.06%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.80%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.37%	95.89%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.28%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.60%	93.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.06%	85.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.52%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.46%	94.33%
CHEMBL5028	O14672	ADAM10	83.82%	97.50%
CHEMBL4302	P08183	P-glycoprotein 1	83.33%	92.98%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.24%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.05%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.91%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.51%	96.61%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.39%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.26%	99.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.00%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.05%	89.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.63%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.09%	96.90%

Plants that contains it

• Olearia teretifolia

Cross-Links

• PubChem: 163011165
• LOTUS: LTS0149488
• wikiData: Q105264443