(2,3',4',8,10,14,18,18-Octamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-furan]-17-yl) acetate
| Internal ID | 5b9f743f-28af-4d98-b48d-cd3339f213d2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2,3',4',8,10,14,18,18-octamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-furan]-17-yl) acetate |
| SMILES (Canonical) | CC1CC2(C(=C(C(=O)O2)C)C)OC3C1C4(CCC5=C(C4(C3)C)CCC6C5(CCC(C6(C)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CC1CC2(C(=C(C(=O)O2)C)C)OC3C1C4(CCC5=C(C4(C3)C)CCC6C5(CCC(C6(C)C)OC(=O)C)C)C |
| InChI | InChI=1S/C33H48O5/c1-18-16-33(20(3)19(2)28(35)38-33)37-24-17-32(9)23-10-11-25-29(5,6)26(36-21(4)34)13-14-30(25,7)22(23)12-15-31(32,8)27(18)24/h18,24-27H,10-17H2,1-9H3 |
| InChI Key | PBVCPPSYMGHWMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H48O5 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 7.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2,3',4',8,10,14,18,18-Octamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-furan]-17-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b18a2470-8733-11ee-9b11-1913dec398ce.jpg "2D Structure of (2,3',4',8,10,14,18,18-Octamethyl-5'-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-ene-6,2'-furan]-17-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | - | 0.6812 | 68.12% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8354 | 83.54% |
| OATP2B1 inhibitior | - | 0.7252 | 72.52% |
| OATP1B1 inhibitior | + | 0.7115 | 71.15% |
| OATP1B3 inhibitior | - | 0.2775 | 27.75% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9187 | 91.87% |
| P-glycoprotein inhibitior | + | 0.7639 | 76.39% |
| P-glycoprotein substrate | - | 0.6823 | 68.23% |
| CYP3A4 substrate | + | 0.7261 | 72.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8968 | 89.68% |
| CYP3A4 inhibition | - | 0.6117 | 61.17% |
| CYP2C9 inhibition | - | 0.8468 | 84.68% |
| CYP2C19 inhibition | - | 0.8958 | 89.58% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.7476 | 74.76% |
| CYP2C8 inhibition | + | 0.6434 | 64.34% |
| CYP inhibitory promiscuity | - | 0.8665 | 86.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5318 | 53.18% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8863 | 88.63% |
| Skin irritation | - | 0.5147 | 51.47% |
| Skin corrosion | - | 0.8657 | 86.57% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6857 | 68.57% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7534 | 75.34% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6267 | 62.67% |
| Acute Oral Toxicity (c) | III | 0.4820 | 48.20% |
| Estrogen receptor binding | + | 0.7676 | 76.76% |
| Androgen receptor binding | + | 0.7676 | 76.76% |
| Thyroid receptor binding | + | 0.6361 | 63.61% |
| Glucocorticoid receptor binding | + | 0.8408 | 84.08% |
| Aromatase binding | + | 0.8217 | 82.17% |
| PPAR gamma | + | 0.7330 | 73.30% |
| Honey bee toxicity | - | 0.7138 | 71.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.45% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.16% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 94.80% | 96.01% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.42% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.30% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.62% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.47% | 89.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.88% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.52% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.16% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.26% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.50% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.14% | 95.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.76% | 97.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.52% | 94.80% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.04% | 95.89% |
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 | 163065102 |
| LOTUS | LTS0270968 |
| wikiData | Q104194251 |