1',2'-Dihydrochlorobactene
| Internal ID | 1556246c-13fa-4016-a281-0d7e77ee040a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-1,3,4-trimethylbenzene |
| SMILES (Canonical) | CC1=C(C(=C(C=C1)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)C)C)C)C |
| SMILES (Isomeric) | CC1=C(C(=C(C=C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)C)/C)/C)C |
| InChI | InChI=1S/C40H54/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-16,18-19,21-31H,13,17,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ |
| InChI Key | QEIVSWXZEWDIPZ-IQAIWTHGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H54 |
| Molecular Weight | 534.90 g/mol |
| Exact Mass | 534.422551722 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 15.20 |
| Atomic LogP (AlogP) | 12.41 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl]-1,3,4-trimethylbenzene |
| 2-((1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19-decaenyl)-1,3,4-trimethylbenzene |
| RefChem:70644 |
| 198413-31-9 |
| SCHEMBL30555822 |
| CHEBI:80168 |
| LMPR01070164 |
| Q27149280 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.6858 | 68.58% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.4125 | 41.25% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8476 | 84.76% |
| OATP1B3 inhibitior | + | 0.8517 | 85.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9946 | 99.46% |
| P-glycoprotein inhibitior | + | 0.8707 | 87.07% |
| P-glycoprotein substrate | - | 0.5443 | 54.43% |
| CYP3A4 substrate | + | 0.5275 | 52.75% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7248 | 72.48% |
| CYP3A4 inhibition | - | 0.9443 | 94.43% |
| CYP2C9 inhibition | - | 0.8521 | 85.21% |
| CYP2C19 inhibition | - | 0.7273 | 72.73% |
| CYP2D6 inhibition | - | 0.8612 | 86.12% |
| CYP1A2 inhibition | - | 0.5117 | 51.17% |
| CYP2C8 inhibition | - | 0.7907 | 79.07% |
| CYP inhibitory promiscuity | + | 0.6920 | 69.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.4529 | 45.29% |
| Eye corrosion | - | 0.8501 | 85.01% |
| Eye irritation | - | 0.9239 | 92.39% |
| Skin irritation | + | 0.7498 | 74.98% |
| Skin corrosion | - | 0.8930 | 89.30% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9612 | 96.12% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | + | 0.9475 | 94.75% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6530 | 65.30% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8096 | 80.96% |
| Acute Oral Toxicity (c) | III | 0.8858 | 88.58% |
| Estrogen receptor binding | + | 0.8348 | 83.48% |
| Androgen receptor binding | + | 0.7451 | 74.51% |
| Thyroid receptor binding | + | 0.7255 | 72.55% |
| Glucocorticoid receptor binding | + | 0.6416 | 64.16% |
| Aromatase binding | - | 0.6625 | 66.25% |
| PPAR gamma | + | 0.7406 | 74.06% |
| Honey bee toxicity | - | 0.9417 | 94.17% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 95.80% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.60% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.48% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.17% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.73% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.77% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.08% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.75% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.16% | 97.21% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.08% | 93.31% |
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 | 10007317 |
| LOTUS | LTS0144139 |
| wikiData | Q27149280 |