Oleana-12,21-dien-3-ol, (3beta)-

Details

• Internal ID: 5afee32a-4b32-42cf-af7b-6b23d65f3ffd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,12,12a,14,14a-dodecahydropicen-3-ol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C=C1)C)C)C)(C)C)O)C)C
• SMILES (Isomeric): C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(C=C2)(C)C)C
• InChI: InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,15-16,21-24,31H,10-14,17-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1
• InChI Key: DAYKSLOBCZJGHS-QHPUVITPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O
• Molecular Weight: 424.70 g/mol
• Exact Mass: 424.370516150 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 8.80

Synonyms

• Oleana-12,21-dien-3-ol, (3beta)-
• 86425-22-1

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	94.70%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.70%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.88%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.11%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.60%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.12%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.72%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.35%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.04%	95.89%

Plants that contains it

• Vigna angularis

Cross-Links

• PubChem: 162991191
• LOTUS: LTS0063849
• wikiData: Q104974129