6-Methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enoic acid
| Internal ID | 74fb502e-28b3-4f18-a3b3-09673a3b25d3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 6-methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enoic acid |
| SMILES (Canonical) | CC(=CCCC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C)C(=O)O)C |
| SMILES (Isomeric) | CC(=CCCC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C)C(=O)O)C |
| InChI | InChI=1S/C30H46O3/c1-19(2)8-7-9-20(25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h8,20-23H,7,9-18H2,1-6H3,(H,32,33) |
| InChI Key | DIIRLHIPDFADLE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-Methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e31d83e0-85f0-11ee-8155-fdbc06d1b767.jpg "2D Structure of 6-Methyl-2-(7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)hept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.5675 | 56.75% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8532 | 85.32% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.8426 | 84.26% |
| OATP1B3 inhibitior | + | 0.8283 | 82.83% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9057 | 90.57% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7485 | 74.85% |
| CYP3A4 substrate | + | 0.6188 | 61.88% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.8252 | 82.52% |
| CYP2C9 inhibition | - | 0.7543 | 75.43% |
| CYP2C19 inhibition | - | 0.8280 | 82.80% |
| CYP2D6 inhibition | - | 0.9553 | 95.53% |
| CYP1A2 inhibition | - | 0.8670 | 86.70% |
| CYP2C8 inhibition | - | 0.7408 | 74.08% |
| CYP inhibitory promiscuity | - | 0.8162 | 81.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6331 | 63.31% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9408 | 94.08% |
| Skin irritation | + | 0.5614 | 56.14% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6915 | 69.15% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6572 | 65.72% |
| skin sensitisation | - | 0.5506 | 55.06% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7751 | 77.51% |
| Acute Oral Toxicity (c) | III | 0.5827 | 58.27% |
| Estrogen receptor binding | + | 0.7723 | 77.23% |
| Androgen receptor binding | + | 0.7636 | 76.36% |
| Thyroid receptor binding | + | 0.6487 | 64.87% |
| Glucocorticoid receptor binding | + | 0.7378 | 73.78% |
| Aromatase binding | + | 0.7706 | 77.06% |
| PPAR gamma | + | 0.6331 | 63.31% |
| Honey bee toxicity | - | 0.8357 | 83.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 94.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.35% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.15% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.66% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.13% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.38% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.05% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.48% | 90.71% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.83% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.72% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.67% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.34% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.20% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.09% | 93.56% |
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 | 14486849 |
| LOTUS | LTS0275453 |
| wikiData | Q104981404 |