Cereotagalol B

Details

• Internal ID: 5f36212e-7161-45c1-89a0-037c77e52136
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (E,6S)-6-[(3S,4R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-ene-2,6-diol
• SMILES (Canonical): CC12CCC(C1CCC3C2(CCC4C3(CCC(C4(C)CO)O)C)C)C(C)(CC=CC(C)(C)O)O
• SMILES (Isomeric): C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O)C)C)[C@](C)(C/C=C/C(C)(C)O)O
• InChI: InChI=1S/C30H52O4/c1-25(2,33)14-8-15-30(7,34)21-11-17-28(5)20(21)9-10-23-26(3)16-13-24(32)27(4,19-31)22(26)12-18-29(23,28)6/h8,14,20-24,31-34H,9-13,15-19H2,1-7H3/b14-8+/t20-,21+,22-,23-,24+,26+,27+,28-,29-,30+/m1/s1
• InChI Key: YBIYNGXSXBLTCS-UMJIPOFOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₄
• Molecular Weight: 476.70 g/mol
• Exact Mass: 476.38656014 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 6.20

Synonyms

• (E,6S)-6-[(3S,4R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-3-ene-2,6-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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.73%	97.25%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	88.22%	94.01%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.50%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.38%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.96%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.87%	97.09%
CHEMBL233	P35372	Mu opioid receptor	86.47%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.42%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.17%	82.69%
CHEMBL226	P30542	Adenosine A1 receptor	85.05%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	84.89%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.16%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.05%	96.61%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.80%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.53%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.30%	96.38%

Plants that contains it

• Ceriops tagal

Cross-Links

• PubChem: 11496614
• LOTUS: LTS0188863
• wikiData: Q105345865