methyl (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 22c04cce-76e6-4d07-9291-1b6a5c66db86
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: methyl (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)OC)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
• InChI: InChI=1S/C31H50O5/c1-26(2)12-14-31(25(35)36-7)15-13-29(5)19(20(31)16-26)8-9-23-27(3)17-21(33)24(34)28(4,18-32)22(27)10-11-30(23,29)6/h8,20-24,32-34H,9-18H2,1-7H3/t20-,21+,22+,23+,24-,27-,28-,29+,30+,31-/m0/s1
• InChI Key: PQQIABJSQBQEFM-USOYLUNWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₅
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.36582469 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 6.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.67%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.52%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.29%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.76%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.42%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.51%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.35%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.76%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.65%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.43%	94.33%
CHEMBL2581	P07339	Cathepsin D	82.23%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.19%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.74%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.72%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.69%	95.50%
CHEMBL2916	O14746	Telomerase reverse transcriptase	81.46%	90.00%
CHEMBL5028	O14672	ADAM10	80.62%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.16%	96.90%

Plants that contains it

• Eriobotrya japonica
• Eucalyptus perriniana

Cross-Links

• PubChem: 21594188
• LOTUS: LTS0123240
• wikiData: Q105213352