(+)-dalmanol C
| Internal ID | 3d6bc43e-a14d-4c7f-ac96-f8dcba7143a3 |
| Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
| IUPAC Name | (7R,8R)-9-(2,6-dihydroxyphenyl)-8-[(2R)-4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-3,4,6-trihydroxy-7-methyl-7,8-dihydrophenalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H26O9/c1-12(9-18(35)25-14(31)5-3-6-15(25)32)23-13(2)24-19(36)10-20(37)27-21(38)11-22(39)28(30(24)27)29(23)26-16(33)7-4-8-17(26)34/h3-8,10-13,23,31-34,36-38H,9H2,1-2H3/t12-,13-,23-/m1/s1 |
| InChI Key | LYOHBAPHLJXBJF-NSCUQIJASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H26O9 |
| Molecular Weight | 530.50 g/mol |
| Exact Mass | 530.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| (7R,8R)-9-(2,6-dihydroxyphenyl)-8-[(2R)-4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl]-3,4,6-trihydroxy-7-methyl-7,8-dihydrophenalen-1-one |
| (7R,8R)-9-(2,6-dihydroxyphenyl)-8-((2R)-4-(2,6-dihydroxyphenyl)-4-oxobutan-2-yl)-3,4,6-trihydroxy-7-methyl-7,8-dihydrophenalen-1-one |
| RefChem:67341 |
| CHEBI:211712 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.5934 | 59.34% |
| Blood Brain Barrier | - | 0.6480 | 64.80% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8193 | 81.93% |
| OATP2B1 inhibitior | + | 0.5694 | 56.94% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.4598 | 45.98% |
| P-glycoprotein inhibitior | - | 0.5832 | 58.32% |
| P-glycoprotein substrate | + | 0.5172 | 51.72% |
| CYP3A4 substrate | + | 0.5922 | 59.22% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | + | 0.5439 | 54.39% |
| CYP2C9 inhibition | + | 0.7968 | 79.68% |
| CYP2C19 inhibition | - | 0.5121 | 51.21% |
| CYP2D6 inhibition | - | 0.7285 | 72.85% |
| CYP1A2 inhibition | + | 0.7194 | 71.94% |
| CYP2C8 inhibition | - | 0.7191 | 71.91% |
| CYP inhibitory promiscuity | + | 0.8612 | 86.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8854 | 88.54% |
| Carcinogenicity (trinary) | Non-required | 0.5605 | 56.05% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.7227 | 72.27% |
| Skin irritation | - | 0.7176 | 71.76% |
| Skin corrosion | - | 0.9124 | 91.24% |
| Ames mutagenesis | + | 0.5472 | 54.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8451 | 84.51% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6879 | 68.79% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6357 | 63.57% |
| Acute Oral Toxicity (c) | III | 0.4141 | 41.41% |
| Estrogen receptor binding | + | 0.8200 | 82.00% |
| Androgen receptor binding | + | 0.7129 | 71.29% |
| Thyroid receptor binding | - | 0.5202 | 52.02% |
| Glucocorticoid receptor binding | + | 0.8092 | 80.92% |
| Aromatase binding | + | 0.5672 | 56.72% |
| PPAR gamma | + | 0.7362 | 73.62% |
| Honey bee toxicity | - | 0.8918 | 89.18% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.60% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.90% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.62% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.77% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.19% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.63% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.59% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.81% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.63% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.22% | 94.45% |
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 | 139588341 |
| LOTUS | LTS0046425 |
| wikiData | Q105159459 |