Demethylzeylasterone

Details

• Internal ID: def7178e-9526-48d0-98ac-c2f322101c53
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2,9-dicarboxylic acid
• SMILES (Canonical): CC12CCC(CC1C3(CCC4(C5=CC(=C(C(=C5C(=O)C=C4C3(CC2)C)C(=O)O)O)O)C)C)(C)C(=O)O
• SMILES (Isomeric): C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C(=O)O)O)O)C)C)(C)C(=O)O
• InChI: InChI=1S/C29H36O7/c1-25-6-7-26(2,24(35)36)14-19(25)29(5)11-9-27(3)15-12-17(31)22(32)21(23(33)34)20(15)16(30)13-18(27)28(29,4)10-8-25/h12-13,19,31-32H,6-11,14H2,1-5H3,(H,33,34)(H,35,36)/t19-,25-,26-,27+,28-,29+/m1/s1
• InChI Key: IGEUWSSSLAVCIX-GPQUBRLFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₇
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.24610348 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 6.30

Synonyms

• CHEMBL465251
• BDBM50250932
• (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2,9-dicarboxylic 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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.77%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.22%	96.38%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	90.90%	95.52%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.66%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	89.81%	94.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.34%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.14%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.53%	92.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.34%	93.99%
CHEMBL2581	P07339	Cathepsin D	86.93%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	85.25%	94.75%
CHEMBL4208	P20618	Proteasome component C5	85.03%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.71%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.66%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.55%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.08%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.73%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.78%	95.89%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.25%	94.42%

Plants that contains it

• Kokoona zeylanica
• Tripterygium wilfordii

Cross-Links

• PubChem: 10391130
• LOTUS: LTS0125302
• wikiData: Q76415579