3',10,12-trihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one
| Internal ID | e0e88ea5-c04e-468e-9289-9dd65bd68c31 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | 3',10,12-trihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one |
| SMILES (Canonical) | CC1=CCC2C(C13C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)(CCC6(C27CCC(C6(C)C)(OC7)O)O)C |
| SMILES (Isomeric) | CC1=CCC2C(C13C(C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)(CCC6(C27CCC(C6(C)C)(OC7)O)O)C |
| InChI | InChI=1S/C30H35NO7/c1-17-7-8-21-26(4,9-11-28(34)25(2,3)29(35)12-10-27(21,28)16-36-29)30(17)23(32)22-20(38-30)14-19(37-24(22)33)18-6-5-13-31-15-18/h5-7,13-15,21,23,32,34-35H,8-12,16H2,1-4H3 |
| InChI Key | IASMJIKTAVKWAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H35NO7 |
| Molecular Weight | 521.60 g/mol |
| Exact Mass | 521.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3',10,12-trihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one](https://plantaedb.com/storage/docs/compounds/2023/11/7fc06070-857d-11ee-9418-a1a30d65543d.jpg "2D Structure of 3',10,12-trihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.7373 | 73.73% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7084 | 70.84% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9300 | 93.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9935 | 99.35% |
| P-glycoprotein inhibitior | + | 0.7527 | 75.27% |
| P-glycoprotein substrate | + | 0.6140 | 61.40% |
| CYP3A4 substrate | + | 0.6888 | 68.88% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8484 | 84.84% |
| CYP3A4 inhibition | - | 0.6459 | 64.59% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.7908 | 79.08% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | + | 0.5396 | 53.96% |
| CYP2C8 inhibition | + | 0.7879 | 78.79% |
| CYP inhibitory promiscuity | - | 0.6110 | 61.10% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5064 | 50.64% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9273 | 92.73% |
| Skin irritation | - | 0.7431 | 74.31% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7352 | 73.52% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5167 | 51.67% |
| skin sensitisation | - | 0.8403 | 84.03% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7864 | 78.64% |
| Acute Oral Toxicity (c) | III | 0.4356 | 43.56% |
| Estrogen receptor binding | + | 0.7974 | 79.74% |
| Androgen receptor binding | + | 0.7695 | 76.95% |
| Thyroid receptor binding | + | 0.6148 | 61.48% |
| Glucocorticoid receptor binding | + | 0.7753 | 77.53% |
| Aromatase binding | + | 0.7996 | 79.96% |
| PPAR gamma | + | 0.7505 | 75.05% |
| Honey bee toxicity | - | 0.7760 | 77.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.25% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.60% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.85% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.71% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.69% | 90.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.24% | 96.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.41% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.54% | 85.30% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.37% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.95% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.86% | 96.39% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.60% | 81.11% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.56% | 88.84% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.51% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.06% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.23% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162980187 |
| LOTUS | LTS0176567 |
| wikiData | Q104168575 |