NCGC00169714-02_C30H48O5_(2alpha,3alpha,5xi,9xi,18xi)-2,3,19-Trihydroxyurs-12-en-28-oic acid

Details

• Internal ID: a06ef692-e8c9-4a96-b772-7b1bd58c8d95
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2R,4aS,6aS,6bR,10S,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)O
• InChI: InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20?,21?,22?,23-,26+,27-,28-,29-,30+/m1/s1
• InChI Key: OXVUXGFZHDKYLS-YFIQRXMRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₅
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.35017463 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 5.00

Synonyms

• SCHEMBL17584886
• ACon0_000195
• ACon1_001062
• CHEBI:181044
• NCGC00169714-01
• NCGC00169714-02
• BRD-A01175592-001-01-8
• (1R,2R,4aS,6aS,6bR,10S,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• NCGC00169714-02_C30H48O5_(2alpha,3alpha,5xi,9xi,18xi)-2,3,19-Trihydroxyurs-12-en-28-oic acid

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.29%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.25%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.50%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.79%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.78%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.67%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.06%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.32%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.71%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.35%	93.03%

Plants that contains it

• Vitex polygama

Cross-Links

• PubChem: 11156036
• LOTUS: LTS0006539
• wikiData: Q105202995