20alpha-Hydroxytingenone

Details

• Internal ID: 8695b2c3-05da-4758-9d94-d45d930a0be7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: (6aS,6bS,8aS,11S,12aR,14aR)-3,11-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picene-2,10-dione
• SMILES (Canonical): CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(C(=O)C5)(C)O)C)C)C)C)O
• SMILES (Isomeric): CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](C(=O)C5)(C)O)C)C)C)C)O
• InChI: InChI=1S/C28H36O4/c1-16-17-7-8-20-25(3,18(17)13-19(29)23(16)31)10-12-27(5)21-14-28(6,32)22(30)15-24(21,2)9-11-26(20,27)4/h7-8,13,21,31-32H,9-12,14-15H2,1-6H3/t21-,24+,25+,26-,27+,28+/m1/s1
• InChI Key: LLINHWDEBZOLGN-UNQYGWCUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₄
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.26135963 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 4.50

Synonyms

• CHEMBL1651342

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.46%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	95.40%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.38%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.21%	99.23%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	90.90%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.07%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.59%	92.94%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.77%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.51%	94.45%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.75%	83.57%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.12%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.85%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.15%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.56%	97.25%

Plants that contains it

• Berberis lambertii
• Cheiloclinium cognatum
• Echinochloa crus-galli
• Euonymus tingens
• Glyptopetalum sclerocarpum
• Kokoona zeylanica
• Maytenus retusa
• Peritassa campestris
• Thunbergia grandiflora
• Zanthoxylum syncarpum

Cross-Links

• PubChem: 10717799
• NPASS: NPC68148
• ChEMBL: CHEMBL1651342
• LOTUS: LTS0263535
• wikiData: Q105153526