nahocol D1
| Internal ID | 2c35fec6-bb44-4ae4-a438-2792d395c533 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 2-[2-[(6E,10E,12R,13S)-12,13-dihydroxy-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl]oxy-5-hydroxyphenyl]acetate |
| SMILES (Canonical) | CC(=CC(C(C(=CCCC(=CCCC(C)(C=C)OC1=C(C=C(C=C1)O)CC(=O)OC)C)C)O)O)C |
| SMILES (Isomeric) | CC(=C[C@@H]([C@@H](/C(=C/CC/C(=C/CCC(C)(C=C)OC1=C(C=C(C=C1)O)CC(=O)OC)/C)/C)O)O)C |
| InChI | InChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12-15,17-18,25,28,30-31,33H,1,9-11,16,19H2,2-7H3/b21-12+,22-13+/t25-,28+,29?/m0/s1 |
| InChI Key | OXEKXGDCBFXSKR-LLBPXAQMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H42O6 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| CHEMBL521867 |
| BDBM50479463 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9676 | 96.76% |
| Caco-2 | - | 0.7451 | 74.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8876 | 88.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.8710 | 87.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9352 | 93.52% |
| P-glycoprotein inhibitior | + | 0.8019 | 80.19% |
| P-glycoprotein substrate | + | 0.5803 | 58.03% |
| CYP3A4 substrate | + | 0.6476 | 64.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7867 | 78.67% |
| CYP3A4 inhibition | - | 0.5949 | 59.49% |
| CYP2C9 inhibition | - | 0.5822 | 58.22% |
| CYP2C19 inhibition | + | 0.5937 | 59.37% |
| CYP2D6 inhibition | - | 0.8766 | 87.66% |
| CYP1A2 inhibition | + | 0.5709 | 57.09% |
| CYP2C8 inhibition | + | 0.7205 | 72.05% |
| CYP inhibitory promiscuity | - | 0.8567 | 85.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7897 | 78.97% |
| Carcinogenicity (trinary) | Non-required | 0.6970 | 69.70% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9287 | 92.87% |
| Skin irritation | - | 0.6631 | 66.31% |
| Skin corrosion | - | 0.9653 | 96.53% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6893 | 68.93% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5802 | 58.02% |
| skin sensitisation | - | 0.6439 | 64.39% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4714 | 47.14% |
| Acute Oral Toxicity (c) | III | 0.5917 | 59.17% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | + | 0.5794 | 57.94% |
| Thyroid receptor binding | + | 0.6673 | 66.73% |
| Glucocorticoid receptor binding | + | 0.7252 | 72.52% |
| Aromatase binding | + | 0.6825 | 68.25% |
| PPAR gamma | + | 0.7047 | 70.47% |
| Honey bee toxicity | - | 0.7116 | 71.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.69% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.88% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.26% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.68% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.87% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.55% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.43% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.22% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.84% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.81% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.24% | 96.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.23% | 89.62% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.06% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.79% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.64% | 92.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.34% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.42% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.40% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44568824 |
| LOTUS | LTS0100871 |
| wikiData | Q105202547 |