17-(6-methoxy-3,6-dimethylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 9758ff58-a63a-4aec-9bbf-eb0977e97890 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-(6-methoxy-3,6-dimethylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C=CC(C)(C)OC)C(C)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | CC(C=CC(C)(C)OC)C(C)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C |
| InChI | InChI=1S/C32H52O2/c1-21(13-17-28(3,4)34-10)22(2)23-14-19-32(9)25-11-12-26-29(5,6)27(33)16-18-30(26,7)24(25)15-20-31(23,32)8/h11,13,15,17,21-23,26-27,33H,12,14,16,18-20H2,1-10H3 |
| InChI Key | VNZZSZLDWOZUTF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 8.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(6-methoxy-3,6-dimethylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/829c6ec0-85a0-11ee-9ff9-41035338fd06.jpg "2D Structure of 17-(6-methoxy-3,6-dimethylhept-4-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5435 | 54.35% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6700 | 67.00% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8845 | 88.45% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9541 | 95.41% |
| P-glycoprotein inhibitior | + | 0.6675 | 66.75% |
| P-glycoprotein substrate | - | 0.5743 | 57.43% |
| CYP3A4 substrate | + | 0.6642 | 66.42% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.7670 | 76.70% |
| CYP3A4 inhibition | - | 0.8831 | 88.31% |
| CYP2C9 inhibition | - | 0.7633 | 76.33% |
| CYP2C19 inhibition | - | 0.5212 | 52.12% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.7533 | 75.33% |
| CYP2C8 inhibition | + | 0.5875 | 58.75% |
| CYP inhibitory promiscuity | - | 0.7575 | 75.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5413 | 54.13% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | + | 0.5495 | 54.95% |
| Skin corrosion | - | 0.9622 | 96.22% |
| Ames mutagenesis | - | 0.7744 | 77.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7385 | 73.85% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5963 | 59.63% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7080 | 70.80% |
| Acute Oral Toxicity (c) | III | 0.6912 | 69.12% |
| Estrogen receptor binding | + | 0.7787 | 77.87% |
| Androgen receptor binding | + | 0.7115 | 71.15% |
| Thyroid receptor binding | + | 0.7311 | 73.11% |
| Glucocorticoid receptor binding | + | 0.7075 | 70.75% |
| Aromatase binding | + | 0.6514 | 65.14% |
| PPAR gamma | + | 0.6393 | 63.93% |
| Honey bee toxicity | - | 0.6371 | 63.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9725 | 97.25% |
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 | 98.50% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.30% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.61% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.04% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.44% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.07% | 94.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.79% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.56% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.45% | 94.97% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.15% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.87% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.44% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.05% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.03% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.75% | 94.08% |
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 | 163010403 |
| LOTUS | LTS0046797 |
| wikiData | Q104199647 |