17-(6-Hydroxy-6-methylhept-4-en-2-yl)-4,5,9,13,14-pentamethyl-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 3c2fa4c7-81d0-4cca-bef7-5dad184d466a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 17-(6-hydroxy-6-methylhept-4-en-2-yl)-4,5,9,13,14-pentamethyl-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC4C(C)CC=CC(C)(C)O)C)C)C)C |
| SMILES (Isomeric) | CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC4C(C)CC=CC(C)(C)O)C)C)C)C |
| InChI | InChI=1S/C30H50O2/c1-20(10-9-15-26(3,4)32)22-13-17-30(8)25-14-16-27(5)21(2)23(31)11-12-24(27)28(25,6)18-19-29(22,30)7/h9,15,20-22,24-25,32H,10-14,16-19H2,1-8H3 |
| InChI Key | FLQDANIZFGMIBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.59 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(6-Hydroxy-6-methylhept-4-en-2-yl)-4,5,9,13,14-pentamethyl-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/04348cf0-7ffa-11ee-8a0c-f5ca73d9fc6d.jpg "2D Structure of 17-(6-Hydroxy-6-methylhept-4-en-2-yl)-4,5,9,13,14-pentamethyl-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.5351 | 53.51% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5959 | 59.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8806 | 88.06% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8966 | 89.66% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6935 | 69.35% |
| CYP3A4 substrate | + | 0.6840 | 68.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8353 | 83.53% |
| CYP3A4 inhibition | - | 0.8915 | 89.15% |
| CYP2C9 inhibition | - | 0.9062 | 90.62% |
| CYP2C19 inhibition | - | 0.8109 | 81.09% |
| CYP2D6 inhibition | - | 0.9682 | 96.82% |
| CYP1A2 inhibition | - | 0.8032 | 80.32% |
| CYP2C8 inhibition | - | 0.7357 | 73.57% |
| CYP inhibitory promiscuity | - | 0.7982 | 79.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6523 | 65.23% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9471 | 94.71% |
| Skin irritation | + | 0.6449 | 64.49% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | - | 0.6907 | 69.07% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8226 | 82.26% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6783 | 67.83% |
| skin sensitisation | + | 0.5921 | 59.21% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7704 | 77.04% |
| Acute Oral Toxicity (c) | III | 0.8503 | 85.03% |
| Estrogen receptor binding | + | 0.8537 | 85.37% |
| Androgen receptor binding | + | 0.6827 | 68.27% |
| Thyroid receptor binding | + | 0.7285 | 72.85% |
| Glucocorticoid receptor binding | + | 0.8358 | 83.58% |
| Aromatase binding | + | 0.7284 | 72.84% |
| PPAR gamma | + | 0.5948 | 59.48% |
| Honey bee toxicity | - | 0.7826 | 78.26% |
| Biodegradation | - | 0.7250 | 72.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.58% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.08% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.37% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.32% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.09% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.52% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.48% | 82.69% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.13% | 99.43% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.02% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.31% | 97.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.04% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.06% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.00% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.94% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.57% | 90.08% |
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 | 74343738 |
| LOTUS | LTS0029171 |
| wikiData | Q104997353 |