4,4'-Diaponeurosporenol
| Internal ID | 6d295e4d-e911-4697-8565-6e2c423be7af |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaen-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-23,31H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ |
| InChI Key | CCBSGQLGLZMKTB-ZVLLIQJTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O |
| Molecular Weight | 418.70 g/mol |
| Exact Mass | 418.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 10.50 |
| Atomic LogP (AlogP) | 8.68 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| 4,4'-diaponeurosporen-1-ol |
| SCHEMBL2840192 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.5126 | 51.26% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4269 | 42.69% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.8712 | 87.12% |
| OATP1B3 inhibitior | + | 0.9178 | 91.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9874 | 98.74% |
| P-glycoprotein inhibitior | + | 0.7158 | 71.58% |
| P-glycoprotein substrate | - | 0.8979 | 89.79% |
| CYP3A4 substrate | - | 0.5179 | 51.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7664 | 76.64% |
| CYP3A4 inhibition | - | 0.9403 | 94.03% |
| CYP2C9 inhibition | - | 0.9405 | 94.05% |
| CYP2C19 inhibition | - | 0.9078 | 90.78% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | - | 0.8876 | 88.76% |
| CYP2C8 inhibition | - | 0.9372 | 93.72% |
| CYP inhibitory promiscuity | - | 0.8470 | 84.70% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6166 | 61.66% |
| Eye corrosion | + | 0.6885 | 68.85% |
| Eye irritation | - | 0.8095 | 80.95% |
| Skin irritation | + | 0.9008 | 90.08% |
| Skin corrosion | - | 0.5000 | 50.00% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8870 | 88.70% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7301 | 73.01% |
| skin sensitisation | + | 0.8602 | 86.02% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.9257 | 92.57% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7451 | 74.51% |
| Acute Oral Toxicity (c) | III | 0.9270 | 92.70% |
| Estrogen receptor binding | + | 0.8217 | 82.17% |
| Androgen receptor binding | - | 0.5657 | 56.57% |
| Thyroid receptor binding | + | 0.7014 | 70.14% |
| Glucocorticoid receptor binding | + | 0.6004 | 60.04% |
| Aromatase binding | + | 0.5209 | 52.09% |
| PPAR gamma | + | 0.6967 | 69.67% |
| Honey bee toxicity | - | 0.8991 | 89.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.6989 | 69.89% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.23% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.65% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.73% | 97.21% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.08% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.16% | 99.17% |
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 | 87443926 |
| LOTUS | LTS0245133 |
| wikiData | Q104953065 |