(6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one
| Internal ID | ba623579-10ff-4f59-b62d-e5e075222685 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one |
| SMILES (Canonical) | CC1=CCC(CC1)C(=C)CCC=C(C)CCCC(C)CCC(=O)C(C)CCCC(C)CCCC(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H](CC1)C(=C)CC/C=C(/C)\CCC[C@@H](C)CCC(=O)[C@H](C)CCC[C@@H](C)CCCC(C)C |
| InChI | InChI=1S/C35H62O/c1-27(2)13-9-14-28(3)18-12-20-33(8)35(36)26-23-30(5)16-10-15-29(4)17-11-19-32(7)34-24-21-31(6)22-25-34/h17,21,27-28,30,33-34H,7,9-16,18-20,22-26H2,1-6,8H3/b29-17-/t28-,30+,33+,34-/m0/s1 |
| InChI Key | BXWWQVYVQNHUMW-SFPLTXBGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H62O |
| Molecular Weight | 498.90 g/mol |
| Exact Mass | 498.480066597 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 12.70 |
| Atomic LogP (AlogP) | 11.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/1e4416c0-85ab-11ee-a71f-c122820b3b94.jpg "2D Structure of (6S,10R,14R,18Z)-2,6,10,14,18-pentamethyl-22-[(1R)-4-methylcyclohex-3-en-1-yl]tricosa-18,22-dien-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | - | 0.6885 | 68.85% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4162 | 41.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9055 | 90.55% |
| OATP1B3 inhibitior | + | 0.8867 | 88.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9356 | 93.56% |
| P-glycoprotein inhibitior | + | 0.6429 | 64.29% |
| P-glycoprotein substrate | - | 0.5052 | 50.52% |
| CYP3A4 substrate | + | 0.6304 | 63.04% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.8851 | 88.51% |
| CYP2C9 inhibition | - | 0.8677 | 86.77% |
| CYP2C19 inhibition | - | 0.8426 | 84.26% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.5417 | 54.17% |
| CYP2C8 inhibition | - | 0.6082 | 60.82% |
| CYP inhibitory promiscuity | - | 0.7098 | 70.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5778 | 57.78% |
| Eye corrosion | - | 0.6332 | 63.32% |
| Eye irritation | - | 0.8139 | 81.39% |
| Skin irritation | + | 0.7540 | 75.40% |
| Skin corrosion | - | 0.9787 | 97.87% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7550 | 75.50% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.9350 | 93.50% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8450 | 84.50% |
| Acute Oral Toxicity (c) | III | 0.8277 | 82.77% |
| Estrogen receptor binding | + | 0.7147 | 71.47% |
| Androgen receptor binding | - | 0.6066 | 60.66% |
| Thyroid receptor binding | + | 0.5421 | 54.21% |
| Glucocorticoid receptor binding | - | 0.4663 | 46.63% |
| Aromatase binding | + | 0.5591 | 55.91% |
| PPAR gamma | + | 0.5534 | 55.34% |
| Honey bee toxicity | - | 0.8872 | 88.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.25% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.71% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.06% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.47% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.76% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.67% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.30% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.00% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.66% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.55% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.28% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.26% | 92.51% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.54% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162998459 |
| LOTUS | LTS0136947 |
| wikiData | Q104948732 |