(6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one
| Internal ID | 0f902dd8-7718-47fa-8349-70db339c3697 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (1R,17R)-3,7,9,21-tetrahydroxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2,4(13),6(11),7,9,14,19(24),20,22-nonaen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H24O7/c1-11-5-13(28)9-18-19(11)25-20-12(10-27(4,33-18)34-25)6-15-22(23(20)31)24(32)21-16(26(15,2)3)7-14(29)8-17(21)30/h5-9,25,28-31H,10H2,1-4H3/t25-,27-/m0/s1 |
| InChI Key | MDUGEFRGUDVHQH-BDYUSTAISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H24O7 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| CHEMBL516685 |
![2D Structure of (6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/-anthrabenzoxocinone.jpg "2D Structure of (6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8965 | 89.65% |
| Caco-2 | + | 0.5542 | 55.42% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7063 | 70.63% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.9586 | 95.86% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8038 | 80.38% |
| P-glycoprotein inhibitior | + | 0.6437 | 64.37% |
| P-glycoprotein substrate | - | 0.7097 | 70.97% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 0.6153 | 61.53% |
| CYP2D6 substrate | - | 0.8329 | 83.29% |
| CYP3A4 inhibition | - | 0.7906 | 79.06% |
| CYP2C9 inhibition | - | 0.6571 | 65.71% |
| CYP2C19 inhibition | - | 0.8257 | 82.57% |
| CYP2D6 inhibition | - | 0.8091 | 80.91% |
| CYP1A2 inhibition | - | 0.5793 | 57.93% |
| CYP2C8 inhibition | + | 0.5942 | 59.42% |
| CYP inhibitory promiscuity | - | 0.8243 | 82.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5698 | 56.98% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.6303 | 63.03% |
| Skin irritation | - | 0.7449 | 74.49% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | + | 0.5872 | 58.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3610 | 36.10% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8384 | 83.84% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5989 | 59.89% |
| Acute Oral Toxicity (c) | III | 0.6391 | 63.91% |
| Estrogen receptor binding | + | 0.8305 | 83.05% |
| Androgen receptor binding | + | 0.7225 | 72.25% |
| Thyroid receptor binding | + | 0.6589 | 65.89% |
| Glucocorticoid receptor binding | + | 0.8447 | 84.47% |
| Aromatase binding | + | 0.7845 | 78.45% |
| PPAR gamma | + | 0.8085 | 80.85% |
| Honey bee toxicity | - | 0.7588 | 75.88% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9391 | 93.91% |
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 | 99.43% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.39% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.13% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.86% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.11% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.12% | 94.73% |
| CHEMBL236 | P41143 | Delta opioid receptor | 88.82% | 99.35% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.21% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.86% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.64% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.09% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.88% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.62% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.98% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.35% | 95.89% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.14% | 96.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.74% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.91% | 94.75% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.58% | 96.21% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.36% | 85.11% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.32% | 95.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.16% | 93.99% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.12% | 91.79% |
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 | 44566555 |
| LOTUS | LTS0203870 |
| wikiData | Q105161955 |