Dihydrocitreohybridonol
| Internal ID | 13d83e96-8554-49d2-af10-99e8d7f4cc05 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl (1R,2R,5R,9R,10S,12S,13R,15S,18R)-15-acetyloxy-6,18-dihydroxy-4,5,7,10,14,14-hexamethyl-8-oxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate |
| SMILES (Canonical) | CC1=CC2C(CC3C4C2(CCC(C4(C)C)OC(=O)C)C(O3)O)(C5(C1(C(=C(C5=O)C)O)C)C(=O)OC)C |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@](C[C@H]3[C@H]4[C@]2(CC[C@@H](C4(C)C)OC(=O)C)[C@@H](O3)O)([C@]5([C@@]1(C(=C(C5=O)C)O)C)C(=O)OC)C |
| InChI | InChI=1S/C28H38O8/c1-13-11-17-25(6,28(23(33)34-8)21(31)14(2)20(30)26(13,28)7)12-16-19-24(4,5)18(35-15(3)29)9-10-27(17,19)22(32)36-16/h11,16-19,22,30,32H,9-10,12H2,1-8H3/t16-,17+,18-,19+,22+,25-,26-,27+,28+/m0/s1 |
| InChI Key | UFHHFRUOZZYHNO-UZSOPXMSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O8 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.5986 | 59.86% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7642 | 76.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8257 | 82.57% |
| OATP1B3 inhibitior | - | 0.2769 | 27.69% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.6103 | 61.03% |
| BSEP inhibitior | + | 0.9095 | 90.95% |
| P-glycoprotein inhibitior | + | 0.6051 | 60.51% |
| P-glycoprotein substrate | - | 0.5308 | 53.08% |
| CYP3A4 substrate | + | 0.7140 | 71.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8863 | 88.63% |
| CYP3A4 inhibition | - | 0.7496 | 74.96% |
| CYP2C9 inhibition | - | 0.6500 | 65.00% |
| CYP2C19 inhibition | - | 0.7810 | 78.10% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.5307 | 53.07% |
| CYP2C8 inhibition | + | 0.5807 | 58.07% |
| CYP inhibitory promiscuity | - | 0.8397 | 83.97% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5448 | 54.48% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8833 | 88.33% |
| Skin irritation | - | 0.5872 | 58.72% |
| Skin corrosion | - | 0.9046 | 90.46% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5298 | 52.98% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7622 | 76.22% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.8269 | 82.69% |
| Acute Oral Toxicity (c) | I | 0.3540 | 35.40% |
| Estrogen receptor binding | + | 0.8402 | 84.02% |
| Androgen receptor binding | + | 0.7171 | 71.71% |
| Thyroid receptor binding | + | 0.7008 | 70.08% |
| Glucocorticoid receptor binding | + | 0.7680 | 76.80% |
| Aromatase binding | + | 0.8279 | 82.79% |
| PPAR gamma | + | 0.6708 | 67.08% |
| Honey bee toxicity | - | 0.7716 | 77.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 98.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.13% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.52% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.27% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.25% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.27% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.12% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.87% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.41% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.00% | 83.82% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.73% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.57% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.60% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.44% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.41% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.58% | 90.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.29% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591039 |
| LOTUS | LTS0151777 |
| wikiData | Q105271858 |