6-[(6-Hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl)methyl]-1-methyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,8a-diol

Details

• Internal ID: 477a4847-da5f-46e3-9e00-758ebf54fefb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 6-[(6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl)methyl]-1-methyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydronaphthalene-1,8a-diol
• SMILES (Canonical): CC(C)C1CCC(C2(C1C=C(CC2)CC3CC4C(CCCC4(C5=CC(=C(C=C35)C(C)C)O)C)(C)C)O)(C)O
• SMILES (Isomeric): CC(C)C1CCC(C2(C1C=C(CC2)CC3CC4C(CCCC4(C5=CC(=C(C=C35)C(C)C)O)C)(C)C)O)(C)O
• InChI: InChI=1S/C35H54O3/c1-21(2)25-11-14-34(8,37)35(38)15-10-23(17-29(25)35)16-24-18-31-32(5,6)12-9-13-33(31,7)28-20-30(36)26(22(3)4)19-27(24)28/h17,19-22,24-25,29,31,36-38H,9-16,18H2,1-8H3
• InChI Key: FOWUQUQIDYYMAT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₃
• Molecular Weight: 522.80 g/mol
• Exact Mass: 522.40729558 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 8.50

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.88%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	97.07%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.90%	97.25%
CHEMBL1978	P11511	Cytochrome P450 19A1	96.42%	91.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.44%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	92.07%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.98%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.59%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.90%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.59%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.09%	99.15%
CHEMBL259	P32245	Melanocortin receptor 4	86.05%	95.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.68%	93.40%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.32%	91.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.25%	93.56%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	84.74%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.62%	92.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.28%	91.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.53%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.91%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.80%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.15%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.76%	82.69%
CHEMBL4208	P20618	Proteasome component C5	80.66%	90.00%

Plants that contains it

• Cryptomeria japonica

Cross-Links

• PubChem: 73019719
• LOTUS: LTS0082863
• wikiData: Q104999008