3-(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)oxy-3-oxopropanoic acid
| Internal ID | 82c3996b-a765-432a-a14e-0e08b1641511 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | 3-(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)oxy-3-oxopropanoic acid |
| SMILES (Canonical) | CC1CC2(C(=C(C(=O)O2)C)C)OC3C1C4(CCC5=C(C4(C3)C)CCC6C5(CCC(C6(C)C)OC(=O)CC(=O)O)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)CC(=O)O)C)C |
| InChI | InChI=1S/C34H48O7/c1-18-16-34(20(3)19(2)29(38)41-34)40-23-17-33(8)22-9-10-24-30(4,5)25(39-27(37)15-26(35)36)12-13-31(24,6)21(22)11-14-32(33,7)28(18)23/h18,23-25,28H,9-17H2,1-8H3,(H,35,36) |
| InChI Key | OKJOASLJZNAUJH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H48O7 |
| Molecular Weight | 568.70 g/mol |
| Exact Mass | 568.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-(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)oxy-3-oxopropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/94e69840-7f99-11ee-94da-6bee4eb4b669.jpg "2D Structure of 3-(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)oxy-3-oxopropanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.7626 | 76.26% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8332 | 83.32% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.7489 | 74.89% |
| OATP1B3 inhibitior | - | 0.2238 | 22.38% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8932 | 89.32% |
| P-glycoprotein inhibitior | + | 0.7854 | 78.54% |
| P-glycoprotein substrate | - | 0.5495 | 54.95% |
| CYP3A4 substrate | + | 0.7256 | 72.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9011 | 90.11% |
| CYP3A4 inhibition | + | 0.5877 | 58.77% |
| CYP2C9 inhibition | - | 0.8439 | 84.39% |
| CYP2C19 inhibition | - | 0.9523 | 95.23% |
| CYP2D6 inhibition | - | 0.9467 | 94.67% |
| CYP1A2 inhibition | - | 0.8881 | 88.81% |
| CYP2C8 inhibition | + | 0.6712 | 67.12% |
| CYP inhibitory promiscuity | - | 0.9206 | 92.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5062 | 50.62% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9031 | 90.31% |
| Skin irritation | + | 0.5793 | 57.93% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4251 | 42.51% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8040 | 80.40% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6912 | 69.12% |
| Acute Oral Toxicity (c) | I | 0.5886 | 58.86% |
| Estrogen receptor binding | + | 0.7745 | 77.45% |
| Androgen receptor binding | + | 0.7651 | 76.51% |
| Thyroid receptor binding | + | 0.5883 | 58.83% |
| Glucocorticoid receptor binding | + | 0.8561 | 85.61% |
| Aromatase binding | + | 0.8421 | 84.21% |
| PPAR gamma | + | 0.7251 | 72.51% |
| Honey bee toxicity | - | 0.7638 | 76.38% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 98.15% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.75% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.43% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 92.36% | 96.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.47% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.92% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.39% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 86.40% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.55% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.94% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.15% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.96% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.61% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.39% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.54% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.36% | 92.50% |
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 | 139583140 |
| LOTUS | LTS0213034 |
| wikiData | Q75053411 |