CID 12358784

Details

• Internal ID: f94537bd-838c-4a08-b766-d45b452ba6fd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
• IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES (Canonical): CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
• SMILES (Isomeric): C[C@H](CCC(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
• InChI: InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
• InChI Key: SGNBVLSWZMBQTH-QGOUJLTDSA-N
• Popularity: 623 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₈O
• Molecular Weight: 400.70 g/mol
• Exact Mass: 400.370516150 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 8.80

Synonyms

• SCHEMBL1531498
• CHEMBL1836653
• (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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	97.77%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.02%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.72%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.74%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.18%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.87%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.05%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.22%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.07%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.88%	93.56%
CHEMBL1871	P10275	Androgen Receptor	82.87%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.50%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.47%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.43%	94.45%

Plants that contains it

• Aegiphila lhotskiana
• Kalanchoe marmorata
• Nicotiana tabacum
• Nymphaea guineensis
• Oryza sativa
• Panax quinquefolius
• Picea abies
• Pinus albicaulis
• Pinus morrisonicola
• Pinus sibirica
• Tamarix gallica
• Trigonella foenum-graecum
• Wrightia tinctoria
• Zea mays

Cross-Links

• PubChem: 12358784
• LOTUS: LTS0042750
• wikiData: Q104985090