methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate
| Internal ID | 40be4a6f-4a65-481a-91a7-b02f0fdb97fb |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | methyl (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylate |
| SMILES (Canonical) | CC1=C2C=CC3(C(=CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)OC)C)C)C)C2=CC(=C1O)O)C |
| SMILES (Isomeric) | CC1=C2C=C[C@@]3(C(=CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C2=CC(=C1O)O)C |
| InChI | InChI=1S/C30H40O4/c1-18-19-8-10-28(4)21(20(19)16-22(31)24(18)32)9-11-29(5)23-17-27(3,25(33)34-7)13-12-26(23,2)14-15-30(28,29)6/h8-10,16,23,31-32H,11-15,17H2,1-7H3/t23-,26-,27-,28-,29+,30-/m1/s1 |
| InChI Key | ZNQFUVKAKSTVGH-ANSCHSPDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H40O4 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.40 |
| 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 | 99.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.67% | 91.07% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 89.53% | 95.52% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.67% | 91.19% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.12% | 91.79% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.07% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.55% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.45% | 93.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.36% | 91.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.29% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.03% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.56% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.57% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.23% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.08% | 95.50% |
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.
| Nervilia plicata |
| PubChem | 15720151 |
| LOTUS | LTS0215402 |
| wikiData | Q104396075 |