8-(Hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Details

• Internal ID: 73a63595-d232-4c52-a8f1-716f445533d6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(CO6)O)O)O)C)C(=O)O
• SMILES (Isomeric): CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(CO6)O)O)O)C)C(=O)O
• InChI: InChI=1S/C35H56O8/c1-19(2)20-9-14-35(30(40)41)16-15-33(5)21(26(20)35)7-8-24-31(3)12-11-25(43-29-28(39)27(38)22(37)17-42-29)32(4,18-36)23(31)10-13-34(24,33)6/h20-29,36-39H,1,7-18H2,2-6H3,(H,40,41)
• InChI Key: LWHTTZZSZRSEDN-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: 5.50

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
CHEMBL204	P00734	Thrombin	92.37%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.97%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.72%	96.38%
CHEMBL4040	P28482	MAP kinase ERK2	91.62%	83.82%
CHEMBL233	P35372	Mu opioid receptor	89.12%	97.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.63%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.86%	94.45%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.28%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.07%	91.19%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.03%	87.16%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.90%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.50%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.47%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.38%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.38%	96.77%
CHEMBL2581	P07339	Cathepsin D	85.07%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.76%	86.33%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	84.27%	85.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.19%	95.89%
CHEMBL5028	O14672	ADAM10	83.07%	97.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.81%	82.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.44%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.34%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.98%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.91%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.51%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.21%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.61%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.57%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.54%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.53%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.52%	90.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.04%	97.33%

Plants that contains it

• Pulsatilla chinensis

Cross-Links

• PubChem: 78407217
• LOTUS: LTS0169619
• wikiData: Q105158308