Territrem A
| Internal ID | 6ac66d08-b74e-4cc5-8a1b-d43f27791445 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione |
| SMILES (Canonical) | CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC6=C(C(=C5)OC)OCO6)O)C)O)C)C |
| SMILES (Isomeric) | CC1(C=CC(=O)C2(C1(CCC3(C2(CC4=C(O3)C=C(OC4=O)C5=CC6=C(C(=C5)OC)OCO6)O)C)O)C)C |
| InChI | InChI=1S/C28H30O9/c1-24(2)7-6-21(29)26(4)27(24,31)9-8-25(3)28(26,32)13-16-18(37-25)12-17(36-23(16)30)15-10-19(33-5)22-20(11-15)34-14-35-22/h6-7,10-12,31-32H,8-9,13-14H2,1-5H3 |
| InChI Key | LCJHAHVVYAVVPA-UHFFFAOYSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C28H30O9 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 70407-19-1 |
| 1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione |
| DTXSID40897214 |
| 4H,11H-Naphtho(2,1-b)pyrano(3,4-e)pyran-1,11(5H)-dione, 4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-9-(7-methoxy-1,3-benzodioxo-5-yl)-4,4,6a,12b-tetramethyl-, (4aR,6aR,12aS,12bS)- |
| 4H,11H-Naphtho(2,1-b)pyrano(3,4-e)pyran-1,11(5H)-dione, 4a,6,6a,12,12a,12b-hexahydro-4a,12a-dihydroxy-9-(7-methoxy-1,3-benzodioxo-5-yl)-4,4,6a,12b-tetramethyl-, (4aR-(4a-alpha,6a-beta,12a-alpha,12b-beta))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9569 | 95.69% |
| Caco-2 | - | 0.7282 | 72.82% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7372 | 73.72% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8114 | 81.14% |
| BSEP inhibitior | + | 0.9837 | 98.37% |
| P-glycoprotein inhibitior | + | 0.7785 | 77.85% |
| P-glycoprotein substrate | - | 0.5533 | 55.33% |
| CYP3A4 substrate | + | 0.6923 | 69.23% |
| CYP2C9 substrate | - | 0.8055 | 80.55% |
| CYP2D6 substrate | - | 0.8710 | 87.10% |
| CYP3A4 inhibition | + | 0.8031 | 80.31% |
| CYP2C9 inhibition | - | 0.7845 | 78.45% |
| CYP2C19 inhibition | - | 0.8618 | 86.18% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | - | 0.7923 | 79.23% |
| CYP2C8 inhibition | + | 0.5176 | 51.76% |
| CYP inhibitory promiscuity | - | 0.8183 | 81.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5163 | 51.63% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8709 | 87.09% |
| Skin irritation | - | 0.7581 | 75.81% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4694 | 46.94% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5330 | 53.30% |
| skin sensitisation | - | 0.8807 | 88.07% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5068 | 50.68% |
| Acute Oral Toxicity (c) | I | 0.5293 | 52.93% |
| Estrogen receptor binding | + | 0.8412 | 84.12% |
| Androgen receptor binding | + | 0.7559 | 75.59% |
| Thyroid receptor binding | + | 0.7222 | 72.22% |
| Glucocorticoid receptor binding | + | 0.8382 | 83.82% |
| Aromatase binding | + | 0.8212 | 82.12% |
| PPAR gamma | + | 0.7012 | 70.12% |
| Honey bee toxicity | - | 0.6835 | 68.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 99.55% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.51% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.74% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.65% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.92% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.81% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.86% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.60% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.56% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.79% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.60% | 90.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.34% | 80.96% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.98% | 89.50% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.32% | 85.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.41% | 85.30% |
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 | 115079 |
| LOTUS | LTS0149550 |
| wikiData | Q82873286 |