10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 4ddf0d66-ed32-4611-a321-49033d2bf7d5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)CC=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC(C)CC=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C |
| InChI | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,10,18-21,23-25,28H,7,9,11-17H2,1-5H3 |
| InChI Key | KJOAIBPHMYWAOX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.16 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f8c7a7d0-833b-11ee-8267-8fe66e74b183.jpg "2D Structure of 10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6555 | 65.55% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4911 | 49.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7654 | 76.54% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8099 | 80.99% |
| P-glycoprotein inhibitior | - | 0.5605 | 56.05% |
| P-glycoprotein substrate | - | 0.5803 | 58.03% |
| CYP3A4 substrate | + | 0.6443 | 64.43% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8640 | 86.40% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.7681 | 76.81% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.9088 | 90.88% |
| CYP2C8 inhibition | - | 0.7606 | 76.06% |
| CYP inhibitory promiscuity | - | 0.5784 | 57.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5998 | 59.98% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | + | 0.6308 | 63.08% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6874 | 68.74% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5370 | 53.70% |
| skin sensitisation | + | 0.5785 | 57.85% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7567 | 75.67% |
| Acute Oral Toxicity (c) | III | 0.8086 | 80.86% |
| Estrogen receptor binding | + | 0.8234 | 82.34% |
| Androgen receptor binding | - | 0.5594 | 55.94% |
| Thyroid receptor binding | + | 0.6810 | 68.10% |
| Glucocorticoid receptor binding | + | 0.7819 | 78.19% |
| Aromatase binding | - | 0.6196 | 61.96% |
| PPAR gamma | - | 0.4882 | 48.82% |
| Honey bee toxicity | - | 0.8313 | 83.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.11% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.25% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.18% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.30% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.14% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.90% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.94% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.31% | 94.75% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.48% | 85.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.94% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.09% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.82% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.77% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.58% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.51% | 92.86% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.89% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.82% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78409327 |
| LOTUS | LTS0021058 |
| wikiData | Q105141900 |