10-(Hydroxymethyl)-13-methyl-17-(5-methyl-4-methylidenehexylidene)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 2fa85714-7c3b-4350-855a-647ad11e159e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | 10-(hydroxymethyl)-13-methyl-17-(5-methyl-4-methylidenehexylidene)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(=C)CCC=C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)CO)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC=C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)CO)C |
| InChI | InChI=1S/C27H42O2/c1-18(2)19(3)6-5-7-20-9-11-24-23-10-8-21-16-22(29)12-15-27(21,17-28)25(23)13-14-26(20,24)4/h7,10,18,21-22,24-25,28-29H,3,5-6,8-9,11-17H2,1-2,4H3 |
| InChI Key | VDLHLHQWKDREBM-UHFFFAOYSA-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 | 5.80 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10-(Hydroxymethyl)-13-methyl-17-(5-methyl-4-methylidenehexylidene)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/73202bd0-8271-11ee-9074-0faf097e62d4.jpg "2D Structure of 10-(Hydroxymethyl)-13-methyl-17-(5-methyl-4-methylidenehexylidene)-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6402 | 64.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5299 | 52.99% |
| OATP2B1 inhibitior | - | 0.8659 | 86.59% |
| OATP1B1 inhibitior | + | 0.8427 | 84.27% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6135 | 61.35% |
| BSEP inhibitior | + | 0.8751 | 87.51% |
| P-glycoprotein inhibitior | - | 0.6780 | 67.80% |
| P-glycoprotein substrate | - | 0.5186 | 51.86% |
| CYP3A4 substrate | + | 0.6470 | 64.70% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8822 | 88.22% |
| CYP2C9 inhibition | - | 0.9100 | 91.00% |
| CYP2C19 inhibition | - | 0.8919 | 89.19% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.9108 | 91.08% |
| CYP2C8 inhibition | + | 0.4665 | 46.65% |
| CYP inhibitory promiscuity | - | 0.6463 | 64.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6468 | 64.68% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9481 | 94.81% |
| Skin irritation | - | 0.5917 | 59.17% |
| Skin corrosion | - | 0.9572 | 95.72% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7720 | 77.20% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5088 | 50.88% |
| skin sensitisation | - | 0.6888 | 68.88% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7237 | 72.37% |
| Acute Oral Toxicity (c) | III | 0.7905 | 79.05% |
| Estrogen receptor binding | + | 0.8562 | 85.62% |
| Androgen receptor binding | + | 0.5425 | 54.25% |
| Thyroid receptor binding | + | 0.7601 | 76.01% |
| Glucocorticoid receptor binding | + | 0.8482 | 84.82% |
| Aromatase binding | + | 0.6964 | 69.64% |
| PPAR gamma | + | 0.6912 | 69.12% |
| Honey bee toxicity | - | 0.7444 | 74.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 | 98.91% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.68% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.63% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.21% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.20% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.80% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.83% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.04% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.42% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.67% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.70% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.44% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.99% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.24% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.03% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.53% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.16% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.96% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.31% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.33% | 95.50% |
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 | 163019791 |
| LOTUS | LTS0204794 |
| wikiData | Q104199254 |