2,3-Dihydroxyolean-12-en-28-oic acid

Details

• Internal ID: b437ba40-48fc-4c10-9547-4226c279ef40
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C
• InChI: InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)
• InChI Key: MDZKJHQSJHYOHJ-UHFFFAOYSA-N
• Popularity: 213 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.50

Synonyms

• 5957-40-4
• 2,3-dihydroxyolean-12-en-28-oic acid
• SCHEMBL23716504
• DTXSID70863386
• BBA56368
• AKOS037623082
• LS-15296
• A826411
• B0005-177401
• (4aS,6aR,6aS,6bR,12aR,14bR)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• 10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;Maslinic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5983	O60218	Aldo-keto reductase family 1 member B10	630 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.99%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.27%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.81%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.62%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.86%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.75%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.37%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.20%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	81.80%	83.82%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.78%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.70%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.32%	95.89%

Plants that contains it

• Actinidia chinensis
• Aegiceras corniculatum
• Akebia trifoliata
• Backhousia angustifolia
• Berberis koreana
• Buddleja asiatica
• Byrsonima crassifolia
• Careya arborea
• Centella asiatica
• Chaenomeles sinensis
• Chaenomeles speciosa
• Dillenia philippinensis
• Durio kutejensis
• Eriobotrya japonica
• Eucalyptus viminalis
• Euonymus revolutus
• Euphorbia sororia
• Galphimia glauca
• Gentiana dahurica
• Grewia bilamellata
• Holoptelea integrifolia
• Hyptis brevipes
• Isodon flavidus
• Juglans regia
• Leucas aspera
• Microcos paniculata
• Muntingia calabura
• Nothofagus pumilio
• Olea europaea
• Olea europaea subsp. cuspidata
• Perilla frutescens
• Photinia serratifolia
• Phytolacca dodecandra
• Plectranthus rotundifolius
• Prunus africana
• Punica granatum
• Pyracantha coccinea
• Rosa davurica
• Rosa laevigata
• Rubia yunnanensis
• Salvia deserta
• Salvia miltiorrhiza
• Salvia sahendica
• Salvia virgata
• Symplocos lancifolia
• Terminalia chebula
• Ulmus pumila
• Viburnum cylindricum
• Vitex agnus-castus
• Vitex altissima
• Vitex polygama
• Ziziphora clinopodioides

Cross-Links

• PubChem: 3694932
• LOTUS: LTS0167090
• wikiData: Q104171595