2,6,10,14,19,23,27,31-Octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol
| Internal ID | ee3b47ff-d04f-4619-ba38-34cd6dc6ca6b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3 |
| InChI Key | YSNDIOZFQNZVGY-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C50H72O2 |
| Molecular Weight | 705.10 g/mol |
| Exact Mass | 704.55323154 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 16.30 |
| Atomic LogP (AlogP) | 14.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | - | 0.8397 | 83.97% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5322 | 53.22% |
| OATP2B1 inhibitior | + | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9947 | 99.47% |
| P-glycoprotein inhibitior | + | 0.7686 | 76.86% |
| P-glycoprotein substrate | - | 0.8856 | 88.56% |
| CYP3A4 substrate | - | 0.5299 | 52.99% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.7952 | 79.52% |
| CYP3A4 inhibition | - | 0.8719 | 87.19% |
| CYP2C9 inhibition | - | 0.7081 | 70.81% |
| CYP2C19 inhibition | - | 0.7333 | 73.33% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.9260 | 92.60% |
| CYP2C8 inhibition | - | 0.8998 | 89.98% |
| CYP inhibitory promiscuity | - | 0.5611 | 56.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6165 | 61.65% |
| Eye corrosion | + | 0.4592 | 45.92% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | + | 0.8003 | 80.03% |
| Skin corrosion | + | 0.5377 | 53.77% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9346 | 93.46% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5797 | 57.97% |
| skin sensitisation | + | 0.7963 | 79.63% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.7321 | 73.21% |
| Nephrotoxicity | + | 0.6112 | 61.12% |
| Acute Oral Toxicity (c) | III | 0.8177 | 81.77% |
| Estrogen receptor binding | + | 0.7984 | 79.84% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7035 | 70.35% |
| Glucocorticoid receptor binding | + | 0.6936 | 69.36% |
| Aromatase binding | - | 0.5077 | 50.77% |
| PPAR gamma | + | 0.7428 | 74.28% |
| Honey bee toxicity | - | 0.8166 | 81.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.6861 | 68.61% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.06% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.60% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.53% | 96.09% |
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 | 85320188 |
| LOTUS | LTS0089160 |
| wikiData | Q105359982 |