10-Hydroxy-2,7,7,14,15-pentamethyl-21-methylidene-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
| Internal ID | 47c8fb42-d722-43e2-a2f8-4a9baf03e402 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 10-hydroxy-2,7,7,14,15-pentamethyl-21-methylidene-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid |
| SMILES (Canonical) | CC1(OCC2(C3CCC4(C(C3(CCC2O1)C)CC=C5C4(CCC6(C5CC(=C)CC6)C(=O)O)C)C)O)C |
| SMILES (Isomeric) | CC1(OCC2(C3CCC4(C(C3(CCC2O1)C)CC=C5C4(CCC6(C5CC(=C)CC6)C(=O)O)C)C)O)C |
| InChI | InChI=1S/C31H46O5/c1-19-9-14-30(25(32)33)16-15-28(5)20(21(30)17-19)7-8-22-27(4)12-11-24-31(34,18-35-26(2,3)36-24)23(27)10-13-29(22,28)6/h7,21-24,34H,1,8-18H2,2-6H3,(H,32,33) |
| InChI Key | FKAYNRSZPIPSRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 6.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-2,7,7,14,15-pentamethyl-21-methylidene-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8904fb60-876e-11ee-87bb-25327d321b99.jpg "2D Structure of 10-Hydroxy-2,7,7,14,15-pentamethyl-21-methylidene-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9699 | 96.99% |
| Caco-2 | - | 0.5610 | 56.10% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8517 | 85.17% |
| OATP2B1 inhibitior | - | 0.7109 | 71.09% |
| OATP1B1 inhibitior | + | 0.8167 | 81.67% |
| OATP1B3 inhibitior | + | 0.8207 | 82.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6026 | 60.26% |
| BSEP inhibitior | + | 0.8076 | 80.76% |
| P-glycoprotein inhibitior | - | 0.5914 | 59.14% |
| P-glycoprotein substrate | - | 0.5689 | 56.89% |
| CYP3A4 substrate | + | 0.6729 | 67.29% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.8458 | 84.58% |
| CYP2C9 inhibition | - | 0.8636 | 86.36% |
| CYP2C19 inhibition | - | 0.8896 | 88.96% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.7788 | 77.88% |
| CYP2C8 inhibition | + | 0.6212 | 62.12% |
| CYP inhibitory promiscuity | - | 0.9721 | 97.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5582 | 55.82% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9274 | 92.74% |
| Skin irritation | + | 0.5550 | 55.50% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4545 | 45.45% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8172 | 81.72% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5332 | 53.32% |
| Acute Oral Toxicity (c) | III | 0.7118 | 71.18% |
| Estrogen receptor binding | + | 0.7216 | 72.16% |
| Androgen receptor binding | + | 0.7390 | 73.90% |
| Thyroid receptor binding | + | 0.6386 | 63.86% |
| Glucocorticoid receptor binding | + | 0.7592 | 75.92% |
| Aromatase binding | + | 0.7267 | 72.67% |
| PPAR gamma | + | 0.5792 | 57.92% |
| Honey bee toxicity | - | 0.8258 | 82.58% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 | 96.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.31% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.55% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.18% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.18% | 97.93% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.76% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.70% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.12% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.50% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.81% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163083556 |
| LOTUS | LTS0222515 |
| wikiData | Q104996475 |