10,13-dimethyl-17-[1-(3-methyl-2-propan-2-ylcyclopropen-1-yl)propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | b2775c74-f207-4dfe-9bbf-5db95800d264 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10,13-dimethyl-17-[1-(3-methyl-2-propan-2-ylcyclopropen-1-yl)propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1C(=C1C(C)C)CC(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C |
| SMILES (Isomeric) | CC1C(=C1C(C)C)CC(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C |
| InChI | InChI=1S/C29H46O/c1-17(2)27-19(4)23(27)15-18(3)24-9-10-25-22-8-7-20-16-21(30)11-13-28(20,5)26(22)12-14-29(24,25)6/h7,17-19,21-22,24-26,30H,8-16H2,1-6H3 |
| InChI Key | CPOLWWXFYSOOCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[1-(3-methyl-2-propan-2-ylcyclopropen-1-yl)propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2a17b4c0-864c-11ee-b872-85e2128d7602.jpg "2D Structure of 10,13-dimethyl-17-[1-(3-methyl-2-propan-2-ylcyclopropen-1-yl)propan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6645 | 66.45% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4831 | 48.31% |
| OATP2B1 inhibitior | - | 0.7244 | 72.44% |
| OATP1B1 inhibitior | + | 0.9251 | 92.51% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7894 | 78.94% |
| P-glycoprotein inhibitior | - | 0.4757 | 47.57% |
| P-glycoprotein substrate | + | 0.7304 | 73.04% |
| CYP3A4 substrate | + | 0.7215 | 72.15% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8643 | 86.43% |
| CYP2C9 inhibition | - | 0.8737 | 87.37% |
| CYP2C19 inhibition | - | 0.8800 | 88.00% |
| CYP2D6 inhibition | - | 0.9463 | 94.63% |
| CYP1A2 inhibition | - | 0.8969 | 89.69% |
| CYP2C8 inhibition | + | 0.4585 | 45.85% |
| CYP inhibitory promiscuity | - | 0.6403 | 64.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9620 | 96.20% |
| Skin irritation | + | 0.5482 | 54.82% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3844 | 38.44% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | + | 0.6235 | 62.35% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8056 | 80.56% |
| Acute Oral Toxicity (c) | I | 0.4764 | 47.64% |
| Estrogen receptor binding | + | 0.8793 | 87.93% |
| Androgen receptor binding | + | 0.7809 | 78.09% |
| Thyroid receptor binding | + | 0.7105 | 71.05% |
| Glucocorticoid receptor binding | + | 0.8052 | 80.52% |
| Aromatase binding | - | 0.5359 | 53.59% |
| PPAR gamma | + | 0.5280 | 52.80% |
| Honey bee toxicity | - | 0.7575 | 75.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 98.21% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.39% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.93% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.31% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.33% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.79% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.61% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.45% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.00% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.44% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.75% | 96.61% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 83.13% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.23% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.93% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.90% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.67% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.37% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.03% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13887031 |
| LOTUS | LTS0222710 |
| wikiData | Q105103038 |