6alpha-Hydroxycampestanol

Details

• Internal ID: 5b772b3e-59a1-457c-a34a-34bc91a573e1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
• IUPAC Name: (3S,5S,6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
• SMILES (Canonical): CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
• SMILES (Isomeric): C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
• InChI: InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1
• InChI Key: XOCKKQKIUYNBRG-XYCVKZCMSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₀O₂
• Molecular Weight: 418.70 g/mol
• Exact Mass: 418.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.30

Synonyms

• Campestan-3beta,6alpha-diol
• (6alpha)-hydroxycampestanol
• hydroxycampestanol
• 6a-hydroxycampestanol
• SCHEMBL8369241
• CHEBI:20761
• 5alpha-campestane-3beta,6alpha-diol
• LMST01030134
• (24R)-5alpha-ergostane-3beta,6alpha-diol
• Q27109353
• (3S,5S,6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.36%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.89%	97.25%
CHEMBL238	Q01959	Dopamine transporter	93.30%	95.88%
CHEMBL226	P30542	Adenosine A1 receptor	93.13%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	92.62%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.83%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	89.50%	98.10%
CHEMBL233	P35372	Mu opioid receptor	88.76%	97.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.33%	95.58%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.22%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.51%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.07%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.75%	96.61%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.89%	92.78%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.12%	82.69%
CHEMBL1871	P10275	Androgen Receptor	81.84%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.83%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.76%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.91%	90.71%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.68%	85.31%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.18%	89.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.01%	89.05%

Plants that contains it

• Catharanthus roseus

Cross-Links

• PubChem: 16061348
• LOTUS: LTS0162382
• wikiData: Q27109353