CID 15625347

Details

• Internal ID: 3e96c818-1bcd-4692-b70e-258456b3457c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)O)O
• InChI: InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)
• InChI Key: IAGSHEHQJJTLLR-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₄O₁₆
• Molecular Weight: 883.10 g/mol
• Exact Mass: 882.49768627 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: 2.10

Synonyms

• 72629-76-6
• 10-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylic acid
• PD117844

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	97.21%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.76%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.65%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.75%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.93%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.42%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.13%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.56%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.38%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.96%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.17%	91.07%
CHEMBL5028	O14672	ADAM10	83.27%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.07%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.13%	92.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.35%	90.71%

Plants that contains it

• Clematis chinensis
• Clematis grata
• Clematis tibetana
• Clematis vitalba
• Decaisnea insignis
• Elattostachys apetala
• Eleutherococcus sieboldianus
• Eriocapitella hupehensis
• Gliricidia sepium
• Kalopanax septemlobus
• Nephelium lappaceum
• Sapindus delavayi
• Sapindus mukorossi
• Sapindus trifoliatus

Cross-Links

• PubChem: 15625347
• LOTUS: LTS0048130
• wikiData: Q104401608