(1R,6S,7S,17S,18R)-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.02,10.05,9.016,20]icosa-2,4,9,12(20),13,15-hexaene-3,14-diol
| Internal ID | 72ecf52f-1eb4-477e-ad7a-5f1e918d5261 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (1R,6S,7S,17S,18R)-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.02,10.05,9.016,20]icosa-2,4,9,12(20),13,15-hexaene-3,14-diol |
| SMILES (Canonical) | CC1C(OC2C3=C(C=C(C(=C13)C)O)OC4=C5C(=C(C(=C24)O)C)C(C(O5)C)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@H](O[C@@H]2C3=C(C=C(C(=C13)C)O)OC4=C5C(=C(C(=C24)O)C)[C@@H]([C@@H](O5)C)C)C |
| InChI | InChI=1S/C23H26O5/c1-8-12(5)26-21-18-15(7-14(24)10(3)16(8)18)28-23-19(21)20(25)11(4)17-9(2)13(6)27-22(17)23/h7-9,12-13,21,24-25H,1-6H3/t8-,9-,12-,13+,21-/m1/s1 |
| InChI Key | CRGUXPKRGKYBJY-AVKQAVLDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O5 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,6S,7S,17S,18R)-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.02,10.05,9.016,20]icosa-2,4,9,12(20),13,15-hexaene-3,14-diol](https://plantaedb.com/storage/docs/compounds/2023/11/45436440-837c-11ee-b72b-fb90bc047cbc.jpg "2D Structure of (1R,6S,7S,17S,18R)-4,6,7,15,17,18-hexamethyl-8,11,19-trioxapentacyclo[10.7.1.02,10.05,9.016,20]icosa-2,4,9,12(20),13,15-hexaene-3,14-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9674 | 96.74% |
| Caco-2 | + | 0.5672 | 56.72% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7520 | 75.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8098 | 80.98% |
| OATP1B3 inhibitior | + | 0.9271 | 92.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6128 | 61.28% |
| P-glycoprotein inhibitior | - | 0.5561 | 55.61% |
| P-glycoprotein substrate | - | 0.6811 | 68.11% |
| CYP3A4 substrate | + | 0.5147 | 51.47% |
| CYP2C9 substrate | - | 0.7790 | 77.90% |
| CYP2D6 substrate | + | 0.3456 | 34.56% |
| CYP3A4 inhibition | - | 0.8357 | 83.57% |
| CYP2C9 inhibition | - | 0.6061 | 60.61% |
| CYP2C19 inhibition | + | 0.5200 | 52.00% |
| CYP2D6 inhibition | - | 0.7584 | 75.84% |
| CYP1A2 inhibition | + | 0.9524 | 95.24% |
| CYP2C8 inhibition | + | 0.4688 | 46.88% |
| CYP inhibitory promiscuity | + | 0.7016 | 70.16% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.3911 | 39.11% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.7085 | 70.85% |
| Skin irritation | - | 0.6505 | 65.05% |
| Skin corrosion | - | 0.9557 | 95.57% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6833 | 68.33% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7781 | 77.81% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9328 | 93.28% |
| Acute Oral Toxicity (c) | II | 0.4313 | 43.13% |
| Estrogen receptor binding | + | 0.8006 | 80.06% |
| Androgen receptor binding | + | 0.7352 | 73.52% |
| Thyroid receptor binding | + | 0.7551 | 75.51% |
| Glucocorticoid receptor binding | + | 0.7421 | 74.21% |
| Aromatase binding | + | 0.6200 | 62.00% |
| PPAR gamma | + | 0.7038 | 70.38% |
| Honey bee toxicity | - | 0.9238 | 92.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9003 | 90.03% |
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 | 97.46% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.32% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.77% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.04% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.86% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.70% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.16% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.46% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.92% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.21% | 99.17% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.09% | 91.79% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.67% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162993332 |
| LOTUS | LTS0261237 |
| wikiData | Q104968532 |