Spiroganocalitone A
| Internal ID | 7d21d4ef-1951-4fad-8fbd-ac041c33736f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | |
| SMILES (Canonical) | CC1CC2(CC(C3(O2)CC(C4(C3(CC(=O)C5=C4CCC6C5(CCC(=O)C6(C)C)C)C)C)O)C)OC1=O |
| SMILES (Isomeric) | C[C@H]1C[C@]2(C[C@H]([C@@]3(O2)C[C@@H]([C@@]4([C@@]3(CC(=O)C5=C4CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C)O)C)OC1=O |
| InChI | InChI=1S/C30H42O6/c1-16-12-29(35-24(16)34)13-17(2)30(36-29)15-22(33)28(7)18-8-9-20-25(3,4)21(32)10-11-26(20,5)23(18)19(31)14-27(28,30)6/h16-17,20,22,33H,8-15H2,1-7H3/t16-,17+,20-,22-,26-,27-,28+,29-,30-/m0/s1 |
| InChI Key | FQVBBEDMAXTBIY-RHXNVEANSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H42O6 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.5742 | 57.42% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8213 | 82.13% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8465 | 84.65% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8241 | 82.41% |
| P-glycoprotein inhibitior | + | 0.6540 | 65.40% |
| P-glycoprotein substrate | - | 0.5961 | 59.61% |
| CYP3A4 substrate | + | 0.6720 | 67.20% |
| CYP2C9 substrate | - | 0.8007 | 80.07% |
| CYP2D6 substrate | - | 0.8822 | 88.22% |
| CYP3A4 inhibition | - | 0.6744 | 67.44% |
| CYP2C9 inhibition | - | 0.8915 | 89.15% |
| CYP2C19 inhibition | - | 0.9426 | 94.26% |
| CYP2D6 inhibition | - | 0.9615 | 96.15% |
| CYP1A2 inhibition | - | 0.7679 | 76.79% |
| CYP2C8 inhibition | + | 0.5292 | 52.92% |
| CYP inhibitory promiscuity | - | 0.9437 | 94.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4184 | 41.84% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9181 | 91.81% |
| Skin irritation | + | 0.6777 | 67.77% |
| Skin corrosion | - | 0.8701 | 87.01% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4207 | 42.07% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.7691 | 76.91% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.8470 | 84.70% |
| Acute Oral Toxicity (c) | I | 0.4662 | 46.62% |
| Estrogen receptor binding | + | 0.7388 | 73.88% |
| Androgen receptor binding | + | 0.7202 | 72.02% |
| Thyroid receptor binding | + | 0.6375 | 63.75% |
| Glucocorticoid receptor binding | + | 0.8024 | 80.24% |
| Aromatase binding | + | 0.7622 | 76.22% |
| PPAR gamma | + | 0.6154 | 61.54% |
| Honey bee toxicity | - | 0.7524 | 75.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 97.05% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.40% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.81% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.07% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.46% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.60% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.37% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.43% | 93.04% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.36% | 91.24% |
| CHEMBL240 | Q12809 | HERG | 83.22% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.19% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.89% | 96.38% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.92% | 85.30% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.09% | 85.14% |
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 | 139590870 |
| LOTUS | LTS0104542 |
| wikiData | Q104999903 |