Olean-12-ene-3,28-diol

Details

• Internal ID: 5329b295-d6fb-4293-bd05-ad93d5568ac6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C
• InChI: InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3
• InChI Key: PSZDOEIIIJFCFE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.60

Synonyms

• Olean-12-ene-3,28-diol, (3.beta.)-
• Oprea1_748027
• Olean-12-ene-3,28-diol
• Olean-12-ene-3,28-diol #
• DTXSID00862160
• PSZDOEIIIJFCFE-UHFFFAOYSA-N
• AKOS000544483
• FT-0603464

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.77%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.59%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.11%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.82%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.39%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.35%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.08%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.10%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.28%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.15%	93.99%

Plants that contains it

• Baccharis conferta
• Casuarina equisetifolia
• Celastrus kusanoi
• Chaenomeles sinensis
• Chrysophyllum africanum
• Corymbia citriodora
• Drypetes molunduana
• Erythrina variegata
• Eucalyptus globulus
• Euphorbia micractina
• Fridericia samydoides
• Genista tricuspidata
• Gochnatia hypoleuca
• Ilex aquifolium
• Myrtus communis
• Olea europaea
• Picris hieracioides
• Pistacia terebinthus
• Pouteria caimito
• Pterocarpus santalinus
• Relhania calycina
• Salacia chinensis
• Sideritis discolor
• Tagetes erecta
• Viburnum cylindricum

Cross-Links

• PubChem: 608886
• LOTUS: LTS0234707
• wikiData: Q104195397