6-methyl-2-(3,7,11-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)hept-5-enoic acid
| Internal ID | 84d09c9c-ed22-4053-8557-98ef36be65e9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 7-hydroxysteroids |
| IUPAC Name | 6-methyl-2-(3,7,11-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)hept-5-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O5/c1-16(2)8-7-9-19(26(33)34)18-10-13-28(5)21(18)14-23(31)25-27(4)12-11-22(30)17(3)20(27)15-24(32)29(25,28)6/h8,17,20-25,30-32H,7,9-15H2,1-6H3,(H,33,34) |
| InChI Key | VYHHOMDLVBXTJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O5 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-methyl-2-(3,7,11-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)hept-5-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/37d6a780-8720-11ee-907e-1d41f5d6a728.jpg "2D Structure of 6-methyl-2-(3,7,11-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)hept-5-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.6090 | 60.90% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8179 | 81.79% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | - | 0.3290 | 32.90% |
| OATP1B3 inhibitior | - | 0.2579 | 25.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9030 | 90.30% |
| P-glycoprotein inhibitior | - | 0.4571 | 45.71% |
| P-glycoprotein substrate | - | 0.6334 | 63.34% |
| CYP3A4 substrate | + | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.9050 | 90.50% |
| CYP3A4 inhibition | - | 0.8270 | 82.70% |
| CYP2C9 inhibition | - | 0.9405 | 94.05% |
| CYP2C19 inhibition | - | 0.9488 | 94.88% |
| CYP2D6 inhibition | - | 0.9614 | 96.14% |
| CYP1A2 inhibition | - | 0.9525 | 95.25% |
| CYP2C8 inhibition | + | 0.4740 | 47.40% |
| CYP inhibitory promiscuity | - | 0.8368 | 83.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6954 | 69.54% |
| Eye corrosion | - | 0.9966 | 99.66% |
| Eye irritation | - | 0.9286 | 92.86% |
| Skin irritation | + | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6662 | 66.62% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6091 | 60.91% |
| skin sensitisation | - | 0.5635 | 56.35% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8794 | 87.94% |
| Acute Oral Toxicity (c) | III | 0.4971 | 49.71% |
| Estrogen receptor binding | + | 0.7558 | 75.58% |
| Androgen receptor binding | + | 0.7864 | 78.64% |
| Thyroid receptor binding | + | 0.6030 | 60.30% |
| Glucocorticoid receptor binding | + | 0.7296 | 72.96% |
| Aromatase binding | + | 0.7350 | 73.50% |
| PPAR gamma | + | 0.6505 | 65.05% |
| Honey bee toxicity | - | 0.7791 | 77.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 96.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.87% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.32% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.75% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.94% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.05% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.10% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.91% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.83% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.53% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.01% | 82.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73241000 |
| LOTUS | LTS0105717 |
| wikiData | Q104199999 |