Tumacone B
| Internal ID | 551a4ab5-6a61-43a4-9002-809e9c072170 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(2S)-7-hydroxy-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(CCC(=O)C(C)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O)CO |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)C(=O)CCC(C)CO |
| InChI | InChI=1S/C27H42O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h13,16-17,20-22,24-25,28,31H,5-12,14-15H2,1-4H3/t16?,17-,20-,21+,22+,24-,25+,26+,27+/m1/s1 |
| InChI Key | HOQRRDCNLLTOEP-FHUFBSQRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H42O4 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.5430 | 54.30% |
| Blood Brain Barrier | + | 0.7092 | 70.92% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8527 | 85.27% |
| OATP2B1 inhibitior | - | 0.7211 | 72.11% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9587 | 95.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7624 | 76.24% |
| BSEP inhibitior | + | 0.8536 | 85.36% |
| P-glycoprotein inhibitior | + | 0.6160 | 61.60% |
| P-glycoprotein substrate | - | 0.5515 | 55.15% |
| CYP3A4 substrate | + | 0.7612 | 76.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.6782 | 67.82% |
| CYP2C9 inhibition | - | 0.9215 | 92.15% |
| CYP2C19 inhibition | - | 0.9584 | 95.84% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.9491 | 94.91% |
| CYP2C8 inhibition | - | 0.8083 | 80.83% |
| CYP inhibitory promiscuity | - | 0.8735 | 87.35% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6979 | 69.79% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9792 | 97.92% |
| Skin irritation | + | 0.6378 | 63.78% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.9015 | 90.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5151 | 51.51% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5946 | 59.46% |
| skin sensitisation | - | 0.8991 | 89.91% |
| Respiratory toxicity | + | 0.9778 | 97.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.9380 | 93.80% |
| Acute Oral Toxicity (c) | III | 0.7650 | 76.50% |
| Estrogen receptor binding | + | 0.8034 | 80.34% |
| Androgen receptor binding | + | 0.8340 | 83.40% |
| Thyroid receptor binding | + | 0.6630 | 66.30% |
| Glucocorticoid receptor binding | + | 0.9182 | 91.82% |
| Aromatase binding | + | 0.8025 | 80.25% |
| PPAR gamma | + | 0.5685 | 56.85% |
| Honey bee toxicity | - | 0.8334 | 83.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.76% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 95.38% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.13% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.92% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.83% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.40% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.48% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.87% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.77% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.07% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.35% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.38% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.31% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.00% | 93.18% |
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.
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| There are no matching plants. |
| PubChem | 21673933 |
| LOTUS | LTS0114651 |
| wikiData | Q105109915 |