(1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
| Internal ID | 8f315613-676f-445d-81f8-b2ad28b47fb0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O4/c1-14-15(2)26(30)32-24(14)25-16(3)23-22(31-25)13-21-19-7-6-17-12-18(29)8-10-27(17,4)20(19)9-11-28(21,23)5/h8,10,12,14-16,19-25H,6-7,9,11,13H2,1-5H3/t14-,15+,16+,19-,20+,21+,22+,23+,24+,25-,27+,28+/m1/s1 |
| InChI Key | JCDWJZKYFNMRNW-XXXHITNPSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C28H38O4 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/9e41ad00-8384-11ee-83e0-e75ee6385652.jpg "2D Structure of (1S,2S,4S,6R,7S,8R,9S,12S,13R)-6-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.6002 | 60.02% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8025 | 80.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8288 | 82.88% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9049 | 90.49% |
| P-glycoprotein inhibitior | + | 0.7266 | 72.66% |
| P-glycoprotein substrate | - | 0.6355 | 63.55% |
| CYP3A4 substrate | + | 0.7488 | 74.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9071 | 90.71% |
| CYP3A4 inhibition | - | 0.6690 | 66.90% |
| CYP2C9 inhibition | - | 0.9310 | 93.10% |
| CYP2C19 inhibition | - | 0.9068 | 90.68% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.7877 | 78.77% |
| CYP2C8 inhibition | - | 0.5678 | 56.78% |
| CYP inhibitory promiscuity | - | 0.8814 | 88.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4315 | 43.15% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9684 | 96.84% |
| Skin irritation | + | 0.5160 | 51.60% |
| Skin corrosion | - | 0.8773 | 87.73% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7722 | 77.22% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8588 | 85.88% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7476 | 74.76% |
| Acute Oral Toxicity (c) | III | 0.5616 | 56.16% |
| Estrogen receptor binding | + | 0.8533 | 85.33% |
| Androgen receptor binding | + | 0.7852 | 78.52% |
| Thyroid receptor binding | + | 0.6743 | 67.43% |
| Glucocorticoid receptor binding | + | 0.7367 | 73.67% |
| Aromatase binding | + | 0.6550 | 65.50% |
| PPAR gamma | + | 0.5775 | 57.75% |
| Honey bee toxicity | - | 0.7046 | 70.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.56% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.82% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.82% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.49% | 93.40% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.36% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.15% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.15% | 96.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.13% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.08% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.68% | 97.25% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.26% | 91.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.18% | 89.63% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.83% | 89.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.28% | 97.79% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 81.20% | 80.96% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.94% | 97.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.39% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72703678 |
| LOTUS | LTS0149663 |
| wikiData | Q105124742 |