6-(6-Hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptan-3-one
| Internal ID | fa97987c-05d6-4e6b-af73-1ff34eb22f85 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 6-(6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O2/c1-18(2)23(30)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,24-25,31H,7-17H2,1-6H3 |
| InChI Key | ZRKCGAGDWUJBNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 7.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(6-Hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/1ee659b0-8561-11ee-a624-5941b3958202.jpg "2D Structure of 6-(6-Hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)-2-methylheptan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5145 | 51.45% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6901 | 69.01% |
| OATP2B1 inhibitior | - | 0.5729 | 57.29% |
| OATP1B1 inhibitior | + | 0.8175 | 81.75% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8295 | 82.95% |
| P-glycoprotein inhibitior | - | 0.5575 | 55.75% |
| P-glycoprotein substrate | - | 0.6035 | 60.35% |
| CYP3A4 substrate | + | 0.6631 | 66.31% |
| CYP2C9 substrate | - | 0.8312 | 83.12% |
| CYP2D6 substrate | - | 0.7390 | 73.90% |
| CYP3A4 inhibition | - | 0.8635 | 86.35% |
| CYP2C9 inhibition | - | 0.6136 | 61.36% |
| CYP2C19 inhibition | - | 0.8031 | 80.31% |
| CYP2D6 inhibition | - | 0.9606 | 96.06% |
| CYP1A2 inhibition | - | 0.6827 | 68.27% |
| CYP2C8 inhibition | - | 0.7295 | 72.95% |
| CYP inhibitory promiscuity | - | 0.8913 | 89.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6816 | 68.16% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9119 | 91.19% |
| Skin irritation | + | 0.5652 | 56.52% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.8060 | 80.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5563 | 55.63% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6463 | 64.63% |
| skin sensitisation | - | 0.5455 | 54.55% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8705 | 87.05% |
| Acute Oral Toxicity (c) | III | 0.7044 | 70.44% |
| Estrogen receptor binding | + | 0.7803 | 78.03% |
| Androgen receptor binding | + | 0.7716 | 77.16% |
| Thyroid receptor binding | + | 0.6181 | 61.81% |
| Glucocorticoid receptor binding | + | 0.7872 | 78.72% |
| Aromatase binding | + | 0.6340 | 63.40% |
| PPAR gamma | + | 0.6109 | 61.09% |
| Honey bee toxicity | - | 0.7220 | 72.20% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9671 | 96.71% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.89% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.34% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.08% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.10% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.65% | 90.24% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.60% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.52% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.30% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.07% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.00% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.38% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.04% | 93.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.85% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.84% | 82.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.56% | 97.93% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.41% | 95.92% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.33% | 96.03% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.10% | 99.35% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.77% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.19% | 95.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.86% | 98.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.30% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.09% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85208949 |
| LOTUS | LTS0175099 |
| wikiData | Q105382041 |