19alpha-Hydroxyfern-7-ene

Details

• Internal ID: 6674afd3-64e6-4113-81a9-aa5f42759e59
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,3R,3aR,5aS,7aS,11aS,11bR,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-1-ol
• SMILES (Canonical): CC(C)C1CC(C2C1(CCC3(C2(CCC4C3=CCC5C4(CCCC5(C)C)C)C)C)C)O
• SMILES (Isomeric): CC(C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C)O
• InChI: InChI=1S/C30H50O/c1-19(2)22-18-23(31)25-28(22,6)16-17-29(7)21-10-11-24-26(3,4)13-9-14-27(24,5)20(21)12-15-30(25,29)8/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22+,23+,24-,25+,27+,28+,29+,30-/m0/s1
• InChI Key: GYMHSRLMVGFHQS-NCRORLQZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O
• Molecular Weight: 426.70 g/mol
• Exact Mass: 426.386166214 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 9.20

Synonyms

• 19alpha-Hydroxyfern-7-ene
• 70588-12-4
• HY-N9304
• FS-6860
• CS-0159197

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	98.70%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.08%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.03%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.38%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.40%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.33%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.79%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.24%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.15%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	87.00%	90.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.16%	90.71%
CHEMBL4444	P04070	Vitamin K-dependent protein C	84.27%	93.89%
CHEMBL1871	P10275	Androgen Receptor	83.85%	96.43%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.09%	99.18%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.69%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.15%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.10%	91.03%

Plants that contains it

• Adiantum caudatum

Cross-Links

• PubChem: 100934191
• LOTUS: LTS0184984
• wikiData: Q105023908