Australigenin

Details

• Internal ID: 25a5f1aa-cc81-4f26-b12a-61b0572a171a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(C(CC(C5)O)O)C)C)OC16CCC(=C)CO6
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5)O)O)C)C)O[C@]16CCC(=C)CO6
• InChI: InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
• InChI Key: XLHFBXMTUNORSV-XLVIIDFLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂O₄
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.30830982 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 4.90

Synonyms

• 90865-22-8
• 5alpha-spirost-25(27)-en-1beta,3beta-diol
• DTXSID10920109
• CHEBI:178588
• Spirost-25(27)-en-1,3-diol
• LMST01080049
• Spirost-25(27)-ene-1,3-diol, (1beta,3beta,5alpha)-
• (1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol

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
CHEMBL1994	P08235	Mineralocorticoid receptor	94.90%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.12%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	88.66%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.88%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.40%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.21%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.93%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.24%	93.04%
CHEMBL259	P32245	Melanocortin receptor 4	83.67%	95.38%
CHEMBL1871	P10275	Androgen Receptor	83.49%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.41%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	82.25%	97.79%

Plants that contains it

• Cordyline australis

Cross-Links

• PubChem: 176535
• LOTUS: LTS0198784
• wikiData: Q76084449