(1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,15S,17S)-7,11-dihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,17]nonadecane-6,5'-oxolane]-15-carboxylic acid
| Internal ID | cdf74829-40c2-434e-ba94-39580bd56742 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids |
| IUPAC Name | (1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,15S,17S)-7,11-dihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,17]nonadecane-6,5'-oxolane]-15-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O6/c1-14-11-28(34-24(14,2)3)27(6,32)22-20(33-28)10-18-17-8-7-16-9-15(23(30)31)12-25(16,4)21(17)19(29)13-26(18,22)5/h14-22,29,32H,7-13H2,1-6H3,(H,30,31)/t14-,15-,16-,17-,18-,19-,20-,21+,22-,25-,26-,27+,28-/m0/s1 |
| InChI Key | IKUDQPFFVCXXCD-NBJGWMPISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H44O6 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,15S,17S)-7,11-dihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,17]nonadecane-6,5'-oxolane]-15-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f16ba170-85a5-11ee-b1b9-3535a5a40fba.jpg "2D Structure of (1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,15S,17S)-7,11-dihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,17]nonadecane-6,5'-oxolane]-15-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.6715 | 67.15% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7607 | 76.07% |
| OATP2B1 inhibitior | - | 0.5791 | 57.91% |
| OATP1B1 inhibitior | + | 0.9014 | 90.14% |
| OATP1B3 inhibitior | + | 0.8295 | 82.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.5831 | 58.31% |
| P-glycoprotein inhibitior | - | 0.6375 | 63.75% |
| P-glycoprotein substrate | + | 0.5439 | 54.39% |
| CYP3A4 substrate | + | 0.6978 | 69.78% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.7933 | 79.33% |
| CYP2C9 inhibition | - | 0.9004 | 90.04% |
| CYP2C19 inhibition | - | 0.8746 | 87.46% |
| CYP2D6 inhibition | - | 0.9695 | 96.95% |
| CYP1A2 inhibition | - | 0.8020 | 80.20% |
| CYP2C8 inhibition | + | 0.4849 | 48.49% |
| CYP inhibitory promiscuity | - | 0.9706 | 97.06% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5022 | 50.22% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9314 | 93.14% |
| Skin irritation | + | 0.5596 | 55.96% |
| Skin corrosion | - | 0.8752 | 87.52% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4838 | 48.38% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8512 | 85.12% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7683 | 76.83% |
| Acute Oral Toxicity (c) | I | 0.4439 | 44.39% |
| Estrogen receptor binding | + | 0.6881 | 68.81% |
| Androgen receptor binding | + | 0.7117 | 71.17% |
| Thyroid receptor binding | + | 0.6026 | 60.26% |
| Glucocorticoid receptor binding | + | 0.7377 | 73.77% |
| Aromatase binding | + | 0.7561 | 75.61% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7543 | 75.43% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9630 | 96.30% |
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 | 96.96% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.36% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.50% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.03% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.77% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.02% | 97.09% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 84.90% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.61% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.65% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.36% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.17% | 96.38% |
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 | 10050689 |
| LOTUS | LTS0176877 |
| wikiData | Q105114943 |