11H-Benzofuro(3,2-b)(1)benzopyran-11-one, 2-(5,6-dihydro-9-hydroxy-2-methyl-2,6-methano-2H-1-benzoxocin-4-yl)-5a,10a-dihydro-1,3,5a,8-tetrahydroxy-10a-(3-methyl-2-butenyl)-
| Internal ID | 2db9bf50-0de5-433b-a3c2-4b29e8fc0da4 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 1,3,5a,8-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl)-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H30O9/c1-16(2)8-9-32-30(38)28-26(42-33(32,39)22-7-5-20(35)12-25(22)41-32)13-23(36)27(29(28)37)18-10-17-14-31(3,15-18)40-24-11-19(34)4-6-21(17)24/h4-8,11-13,15,17,34-37,39H,9-10,14H2,1-3H3 |
| InChI Key | UIIUFSXWGFBRFW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H30O9 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| 11H-Benzofuro(3,2-b)(1)benzopyran-11-one, 2-(5,6-dihydro-9-hydroxy-2-methyl-2,6-methano-2H-1-benzoxocin-4-yl)-5a,10a-dihydro-1,3,5a,8-tetrahydroxy-10a-(3-methyl-2-butenyl)- |
| 1,3,5a,8-Tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl)-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one |
| 1,3,5a,8-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo(7.3.1.02,7)trideca-2(7),3,5,10-tetraen-11-yl)-10a-(3-methylbut-2-enyl)-(1)benzofuro(3,2-b)chromen-11-one |
| RefChem:78070 |
| SANGGENONB |
| orb1992410 |
| DTXSID901001957 |
| C17870 |
| 1,3,5a,8-Tetrahydroxy-2-(9-hydroxy-2-methyl-5,6-dihydro-2H-2,6-methano-1-benzoxocin-4-yl)-10a-(3-methylbut-2-en-1-yl)-5a,10a-dihydro-11H-[1]benzofuro[3,2-b][1]benzopyran-11-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | - | 0.8066 | 80.66% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6932 | 69.32% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8371 | 83.71% |
| OATP1B3 inhibitior | - | 0.2216 | 22.16% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9943 | 99.43% |
| P-glycoprotein inhibitior | + | 0.8253 | 82.53% |
| P-glycoprotein substrate | + | 0.6961 | 69.61% |
| CYP3A4 substrate | + | 0.6964 | 69.64% |
| CYP2C9 substrate | + | 0.5923 | 59.23% |
| CYP2D6 substrate | - | 0.8095 | 80.95% |
| CYP3A4 inhibition | - | 0.7039 | 70.39% |
| CYP2C9 inhibition | + | 0.5532 | 55.32% |
| CYP2C19 inhibition | - | 0.5285 | 52.85% |
| CYP2D6 inhibition | - | 0.8822 | 88.22% |
| CYP1A2 inhibition | - | 0.6880 | 68.80% |
| CYP2C8 inhibition | + | 0.7692 | 76.92% |
| CYP inhibitory promiscuity | + | 0.6442 | 64.42% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5151 | 51.51% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8692 | 86.92% |
| Skin irritation | - | 0.6993 | 69.93% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7518 | 75.18% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5403 | 54.03% |
| skin sensitisation | - | 0.7986 | 79.86% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6376 | 63.76% |
| Acute Oral Toxicity (c) | I | 0.6262 | 62.62% |
| Estrogen receptor binding | + | 0.8655 | 86.55% |
| Androgen receptor binding | + | 0.8076 | 80.76% |
| Thyroid receptor binding | + | 0.6123 | 61.23% |
| Glucocorticoid receptor binding | + | 0.8773 | 87.73% |
| Aromatase binding | + | 0.6775 | 67.75% |
| PPAR gamma | + | 0.7208 | 72.08% |
| Honey bee toxicity | - | 0.7935 | 79.35% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 | 99.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.50% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.90% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.74% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.64% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.54% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.67% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.94% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.06% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.03% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.46% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.24% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 87.74% | 89.76% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.55% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.33% | 99.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 85.99% | 91.38% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.17% | 90.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.66% | 85.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.69% | 91.49% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.53% | 82.38% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.23% | 80.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.09% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.81% | 97.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.56% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.18% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.83% | 95.89% |
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 | 157791 |
| LOTUS | LTS0249571 |
| wikiData | Q82995984 |