(1'R,2'S,4'S,5S,5'R,9'S,10'S,13'R)-1-[2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2'-acetyloxy-5',9'-dimethyl-15'-oxospiro[cyclohexene-5,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid

Details

• Internal ID: 5fc362f8-13d9-470f-a18c-8f3dde931c2e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1'R,2'S,4'S,5S,5'R,9'S,10'S,13'R)-1-[2-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2'-acetyloxy-5',9'-dimethyl-15'-oxospiro[cyclohexene-5,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
• SMILES (Canonical): CC(=O)OC1CC2C(CCCC2(C)C(=O)O)(C3C14CC(CC3)C5(C4=O)CCC=C(C5)CCC6C(=C)CCC7C6(CCCC7(C)C)C)C
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@H]2[C@@](CCC[C@@]2(C)C(=O)O)([C@H]3[C@]14C[C@@H](CC3)[C@]5(C4=O)CCC=C(C5)CC[C@@H]6C(=C)CC[C@H]7[C@]6(CCCC7(C)C)C)C
• InChI: InChI=1S/C42H62O5/c1-26-12-16-31-37(3,4)18-9-19-38(31,5)30(26)15-13-28-11-8-22-41(24-28)29-14-17-32-39(6)20-10-21-40(7,36(45)46)33(39)23-34(47-27(2)43)42(32,25-29)35(41)44/h11,29-34H,1,8-10,12-25H2,2-7H3,(H,45,46)/t29-,30-,31-,32+,33+,34+,38+,39+,40-,41+,42-/m1/s1
• InChI Key: IASPGVMFMPHFQS-DJHAOSCOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₂O₅
• Molecular Weight: 646.90 g/mol
• Exact Mass: 646.45972507 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 9.70

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
CHEMBL4040	P28482	MAP kinase ERK2	99.41%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.42%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.90%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.79%	96.09%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	91.00%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.41%	95.50%
CHEMBL2581	P07339	Cathepsin D	89.11%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.77%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.47%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.98%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.75%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.46%	95.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.98%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.23%	94.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.75%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.95%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.18%	94.62%

Plants that contains it

• Xylopia emarginata

Cross-Links

• PubChem: 162988034
• LOTUS: LTS0106412
• wikiData: Q105036271