9-(Hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: cd10b9a8-bfce-4c84-9db5-6e87e379519c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C
• InChI: InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)
• InChI Key: QUBNLZCADIYAFW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₈
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.39751874 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 4.70

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.09%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.98%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.62%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.49%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.47%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.31%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.56%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.65%	95.89%
CHEMBL5028	O14672	ADAM10	81.83%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.07%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.63%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.23%	86.33%

Plants that contains it

• Akebia quinata
• Anemoclema glaucifolium
• Anemone coronaria
• Bongardia chrysogonum
• Caulophyllum thalictroides
• Chenopodium quinoa
• Clematis chinensis
• Cussonia paniculata
• Fatsia japonica
• Hedera canariensis
• Hedera caucasigena
• Hedera colchica
• Hedera helix
• Hedera nepalensis
• Hedera taurica
• Kalopanax septemlobus
• Lepisanthes rubiginosa
• Lonicera japonica
• Lonicera nigra
• Medicago arabica
• Medicago polymorpha
• Mycaranthes floribunda
• Pulsatilla campanella
• Pulsatilla cernua
• Sapindus mukorossi
• Stauntonia hexaphylla
• Stauntonia obovatifoliola

Cross-Links

• PubChem: 4483448
• LOTUS: LTS0062858
• wikiData: Q104888519