Dereplicator Identification-(2R)-beta,beta-Caroten-2-ol
| Internal ID | d94c191d-1263-4447-aa00-3b40c7bf49f5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (1R)-2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCC(C2(C)C)O)C)C)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CC[C@H](C2(C)C)O)C)/C)/C |
| InChI | InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(41)40(37,9)10/h11-14,16-21,23-24,26-27,38,41H,15,22,25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20+,33-21+/t38-/m1/s1 |
| InChI Key | KOTBWDXNYNTNIY-FLCXWBGESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O |
| Molecular Weight | 552.90 g/mol |
| Exact Mass | 552.433116406 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 12.30 |
| Atomic LogP (AlogP) | 11.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| Dereplicator Identification - (2R)-beta,beta-Caroten-2-ol |
| (1R)-2,2,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.7731 | 77.31% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5099 | 50.99% |
| OATP2B1 inhibitior | - | 0.5718 | 57.18% |
| OATP1B1 inhibitior | - | 0.5877 | 58.77% |
| OATP1B3 inhibitior | + | 0.8847 | 88.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9965 | 99.65% |
| P-glycoprotein inhibitior | + | 0.8149 | 81.49% |
| P-glycoprotein substrate | - | 0.8287 | 82.87% |
| CYP3A4 substrate | + | 0.6604 | 66.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7617 | 76.17% |
| CYP3A4 inhibition | - | 0.9133 | 91.33% |
| CYP2C9 inhibition | - | 0.8582 | 85.82% |
| CYP2C19 inhibition | - | 0.8373 | 83.73% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.9279 | 92.79% |
| CYP2C8 inhibition | - | 0.6499 | 64.99% |
| CYP inhibitory promiscuity | - | 0.8246 | 82.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.6061 | 60.61% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | + | 0.6704 | 67.04% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.6798 | 67.98% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7960 | 79.60% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5560 | 55.60% |
| skin sensitisation | + | 0.8218 | 82.18% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7154 | 71.54% |
| Acute Oral Toxicity (c) | III | 0.7796 | 77.96% |
| Estrogen receptor binding | + | 0.8627 | 86.27% |
| Androgen receptor binding | + | 0.7099 | 70.99% |
| Thyroid receptor binding | + | 0.7672 | 76.72% |
| Glucocorticoid receptor binding | + | 0.7736 | 77.36% |
| Aromatase binding | - | 0.7187 | 71.87% |
| PPAR gamma | + | 0.7702 | 77.02% |
| Honey bee toxicity | - | 0.8872 | 88.72% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9548 | 95.48% |
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 |
|---|---|---|---|---|
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 95.38% | 91.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.17% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 93.19% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.95% | 94.75% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 90.99% | 100.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.65% | 91.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.29% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.07% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.43% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.86% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.27% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.63% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.13% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.02% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14333369 |
| LOTUS | LTS0200482 |
| wikiData | Q105143986 |