(3S,5R,6S,8S,10S,13S,14S,17E)-10,13-dimethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-diol
| Internal ID | 763005bb-287c-4bc5-a698-970fba85b9bc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5R,6S,8S,10S,13S,14S,17E)-10,13-dimethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-diol |
| SMILES (Canonical) | CC(=CCCC(=C1CCC2C1(CC=C3C2CC(C4C3(CCC(C4)O)C)O)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/1\CC[C@@H]2[C@@]1(CC=C3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)/C)C |
| InChI | InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h7,12,19-20,22,24-25,28-29H,6,8-11,13-16H2,1-5H3/b21-18+/t19-,20-,22-,24-,25-,26+,27+/m0/s1 |
| InChI Key | SMOSOVIKLSZGCF-XUTCALNYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O2 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3S,5R,6S,8S,10S,13S,14S,17E)-10,13-dimethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-diol](https://plantaedb.com/storage/docs/compounds/2023/11/f6f924c0-85e5-11ee-a46e-bfb293ee6c22.jpg "2D Structure of (3S,5R,6S,8S,10S,13S,14S,17E)-10,13-dimethyl-17-(6-methylhept-5-en-2-ylidene)-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,6-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6357 | 63.57% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8306 | 83.06% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9351 | 93.51% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6027 | 60.27% |
| CYP3A4 substrate | + | 0.6676 | 66.76% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | + | 0.5646 | 56.46% |
| CYP inhibitory promiscuity | - | 0.5193 | 51.93% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9807 | 98.07% |
| Skin irritation | + | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7032 | 70.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3680 | 36.80% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5203 | 52.03% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8394 | 83.94% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.8609 | 86.09% |
| Androgen receptor binding | + | 0.7310 | 73.10% |
| Thyroid receptor binding | + | 0.6979 | 69.79% |
| Glucocorticoid receptor binding | + | 0.8584 | 85.84% |
| Aromatase binding | + | 0.6572 | 65.72% |
| PPAR gamma | + | 0.5586 | 55.86% |
| Honey bee toxicity | - | 0.7771 | 77.71% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 98.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.11% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.45% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.69% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.20% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.48% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.74% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.37% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.48% | 97.79% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.46% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.18% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.59% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.28% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.17% | 96.43% |
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 | 163185825 |
| LOTUS | LTS0253520 |
| wikiData | Q105256072 |