5-[4-(6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl)-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Internal ID | 42ec31a8-8743-41cf-971c-c7d525be3908 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
IUPAC Name | 5-[4-(6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl)-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
SMILES (Canonical) | CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C)OC(O3)CC(C)CCC5C(=C)CCC6C5(CCCC6(C)C(=O)O)C)O)O |
SMILES (Isomeric) | CC(C)C1=C(C(=C2C(=C1)C3C(C4C2(CCCC4(C)C)C)OC(O3)CC(C)CCC5C(=C)CCC6C5(CCCC6(C)C(=O)O)C)O)O |
InChI | InChI=1S/C40H60O6/c1-22(2)25-21-26-30(32(42)31(25)41)40(9)19-10-16-37(5,6)35(40)34-33(26)45-29(46-34)20-23(3)12-14-27-24(4)13-15-28-38(27,7)17-11-18-39(28,8)36(43)44/h21-23,27-29,33-35,41-42H,4,10-20H2,1-3,5-9H3,(H,43,44) |
InChI Key | XWJQKJGYCVQLON-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C40H60O6 |
Molecular Weight | 636.90 g/mol |
Exact Mass | 636.43898963 g/mol |
Topological Polar Surface Area (TPSA) | 96.20 Ų |
XlogP | 10.40 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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 | 99.05% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.59% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.59% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.70% | 83.82% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.52% | 90.71% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.58% | 95.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.86% | 94.73% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.15% | 96.09% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.72% | 93.56% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.92% | 95.56% |
CHEMBL233 | P35372 | Mu opioid receptor | 87.53% | 97.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.24% | 89.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.79% | 91.07% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.36% | 90.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.06% | 95.89% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.82% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.47% | 91.19% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.47% | 96.38% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.07% | 100.00% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.70% | 93.99% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.53% | 100.00% |
CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.74% | 95.71% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.79% | 97.09% |
CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.42% | 100.00% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.08% | 91.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Cryptomeria japonica |
PubChem | 162883215 |
LOTUS | LTS0220302 |
wikiData | Q105343452 |