Isoiguesterol

Details

• Internal ID: 8032cf90-171f-4110-934d-f6c8bd089fc8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: (6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,14a-pentamethyl-8,9,10,11,12,12a,13,14-octahydro-7H-picen-2-one
• SMILES (Canonical): CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)CO)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@@H](CC5)CO)C)C)C)C)O
• InChI: InChI=1S/C28H38O3/c1-17-19-6-7-22-26(3,20(19)15-21(30)24(17)31)11-13-28(5)23-14-18(16-29)8-9-25(23,2)10-12-27(22,28)4/h6-7,15,18,23,29,31H,8-14,16H2,1-5H3/t18-,23-,25-,26+,27-,28+/m1/s1
• InChI Key: RRKSDDREVOXSJD-VOEASNBBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₃
• Molecular Weight: 422.60 g/mol
• Exact Mass: 422.28209507 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 5.60

Synonyms

• CHEMBL480292

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
CHEMBL3137262	O60341	LSD1/CoREST complex	95.04%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.17%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.92%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.71%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.64%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	88.47%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.47%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.46%	94.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.15%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.33%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.77%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.66%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.42%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.86%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.77%	95.89%

Plants that contains it

• Salacia kraussii
• Salacia madagascariensis
• Salacia reticulata

Cross-Links

• PubChem: 10477355
• LOTUS: LTS0071031
• wikiData: Q105244183