Hopane-3beta,22-diol

Details

• Internal ID: dbbc27e8-df2b-4e34-830c-8b9ac4b4cb6c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Hopanoids
• IUPAC Name: (3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC5C4(CCC5C(C)(C)O)C)C)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C(C)(C)O
• InChI: InChI=1S/C30H52O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
• InChI Key: FNUXMEOWJVTJJE-DTXRQUTOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂O₂
• Molecular Weight: 444.70 g/mol
• Exact Mass: 444.396730897 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.40

Synonyms

• 22149-65-1
• Hopane-3|A,22-diol
• (3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
• Hopane-3??,22-diol
• CHEBI:189409
• HY-N4034
• AKOS040740808
• FS-9505
• CS-0024492

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	96.77%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.41%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.76%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.23%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.09%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.68%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.07%	96.61%
CHEMBL1871	P10275	Androgen Receptor	83.36%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	81.61%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.10%	91.03%

Plants that contains it

• Castanopsis eyrei

Cross-Links

• PubChem: 101277263
• LOTUS: LTS0069647
• wikiData: Q104998553