14-deoxo-14-O-acetylorthosiphol Y
| Internal ID | 88aa1e4d-7ee9-4bb0-ba41-e68d9e814ece |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
| IUPAC Name | [(4aR,4bS,5R,7R,8S,8aR,9R,10aR)-3,8-diacetyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-2-oxo-5,6,8,9,10,10a-hexahydro-4bH-phenanthren-9-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(C(=O)C(=CC2(C3C1(C(C(CC3O)(C)C=C)OC(=O)C)O)C)OC(=O)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@](C=C(C(=O)C2(C)C)OC(=O)C)([C@@H]3[C@@]1([C@H]([C@@](C[C@H]3O)(C)C=C)OC(=O)C)O)C |
| InChI | InChI=1S/C26H36O9/c1-9-24(7)11-16(30)20-25(8)12-17(33-13(2)27)21(31)23(5,6)18(25)10-19(34-14(3)28)26(20,32)22(24)35-15(4)29/h9,12,16,18-20,22,30,32H,1,10-11H2,2-8H3/t16-,18+,19-,20-,22+,24+,25+,26+/m1/s1 |
| InChI Key | NGVCCVAPMLTLBG-PVWLZHGISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H36O9 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL464116 |
| [(4Ar,4bS,5R,7R,8S,8aR,9R,10aR)-3,8-diacetyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-2-oxo-5,6,8,9,10,10a-hexahydro-4bH-phenanthren-9-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9750 | 97.50% |
| Caco-2 | - | 0.7044 | 70.44% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6503 | 65.03% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.8667 | 86.67% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6058 | 60.58% |
| P-glycoprotein inhibitior | + | 0.6798 | 67.98% |
| P-glycoprotein substrate | - | 0.7087 | 70.87% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8948 | 89.48% |
| CYP3A4 inhibition | - | 0.5059 | 50.59% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.8720 | 87.20% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.8832 | 88.32% |
| CYP2C8 inhibition | - | 0.6516 | 65.16% |
| CYP inhibitory promiscuity | - | 0.9206 | 92.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9843 | 98.43% |
| Carcinogenicity (trinary) | Non-required | 0.6197 | 61.97% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8912 | 89.12% |
| Skin irritation | - | 0.5780 | 57.80% |
| Skin corrosion | - | 0.9207 | 92.07% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4039 | 40.39% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5399 | 53.99% |
| skin sensitisation | - | 0.6236 | 62.36% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6935 | 69.35% |
| Acute Oral Toxicity (c) | III | 0.5347 | 53.47% |
| Estrogen receptor binding | + | 0.8432 | 84.32% |
| Androgen receptor binding | + | 0.6412 | 64.12% |
| Thyroid receptor binding | + | 0.6559 | 65.59% |
| Glucocorticoid receptor binding | + | 0.7478 | 74.78% |
| Aromatase binding | + | 0.7323 | 73.23% |
| PPAR gamma | + | 0.7110 | 71.10% |
| Honey bee toxicity | - | 0.5871 | 58.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 97.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.60% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.01% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.50% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.86% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.36% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.15% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.78% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.26% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.69% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.36% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.66% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21578028 |
| NPASS | NPC90769 |
| LOTUS | LTS0034782 |
| wikiData | Q105179210 |