13-[[1-(3,5-dihydroxyphenyl)-6-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene-4,6,12-triol
| Internal ID | ea648c87-d6b7-438b-9bbf-e1a2bb671a65 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 13-[[1-(3,5-dihydroxyphenyl)-6-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene-4,6,12-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C112H84O24/c113-59-17-1-49(2-18-59)87-93-75(39-71(125)43-80(93)129)100-96-78(42-74(128)46-85(96)134-110(100)55-13-29-65(119)30-14-55)97(87)98-79-47-82(131)104(112-102(79)101(111(136-112)56-15-31-66(120)32-16-56)76-40-72(126)44-81(130)94(76)88(98)50-3-19-60(114)20-4-50)90(52-7-23-62(116)24-8-52)106-89(51-5-21-61(115)22-6-51)99(77-41-73(127)45-84-95(77)91(57-33-67(121)37-68(122)34-57)108(133-84)53-9-25-63(117)26-10-53)103-83(132)48-86-105(107(103)106)92(58-35-69(123)38-70(124)36-58)109(135-86)54-11-27-64(118)28-12-54/h1-48,87-92,97-101,106,108-111,113-132H |
| InChI Key | BTXRPYKYGGDIBW-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C112H84O24 |
| Molecular Weight | 1813.80 g/mol |
| Exact Mass | 1813.53860838 g/mol |
| Topological Polar Surface Area (TPSA) | 442.00 Ų |
| XlogP | 18.20 |
| Atomic LogP (AlogP) | 20.86 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 13-[[1-(3,5-dihydroxyphenyl)-6-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene-4,6,12-triol](https://plantaedb.com/storage/docs/compounds/2023/11/cid-75310406.jpg "2D Structure of 13-[[1-(3,5-dihydroxyphenyl)-6-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-hydroxy-2,7-bis(4-hydroxyphenyl)-2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl]-(4-hydroxyphenyl)methyl]-8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene-4,6,12-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | - | 0.8638 | 86.38% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6549 | 65.49% |
| OATP2B1 inhibitior | + | 0.5721 | 57.21% |
| OATP1B1 inhibitior | + | 0.7972 | 79.72% |
| OATP1B3 inhibitior | - | 0.2844 | 28.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8708 | 87.08% |
| P-glycoprotein inhibitior | + | 0.7313 | 73.13% |
| P-glycoprotein substrate | + | 0.5803 | 58.03% |
| CYP3A4 substrate | + | 0.6467 | 64.67% |
| CYP2C9 substrate | - | 0.7778 | 77.78% |
| CYP2D6 substrate | + | 0.4927 | 49.27% |
| CYP3A4 inhibition | + | 0.6046 | 60.46% |
| CYP2C9 inhibition | + | 0.8654 | 86.54% |
| CYP2C19 inhibition | + | 0.8323 | 83.23% |
| CYP2D6 inhibition | - | 0.8061 | 80.61% |
| CYP1A2 inhibition | + | 0.8273 | 82.73% |
| CYP2C8 inhibition | + | 0.7701 | 77.01% |
| CYP inhibitory promiscuity | + | 0.9045 | 90.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.4530 | 45.30% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8905 | 89.05% |
| Skin irritation | + | 0.5182 | 51.82% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8112 | 81.12% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7943 | 79.43% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5849 | 58.49% |
| Acute Oral Toxicity (c) | III | 0.4055 | 40.55% |
| Estrogen receptor binding | + | 0.7312 | 73.12% |
| Androgen receptor binding | + | 0.7789 | 77.89% |
| Thyroid receptor binding | + | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | + | 0.5747 | 57.47% |
| Aromatase binding | + | 0.5669 | 56.69% |
| PPAR gamma | + | 0.7307 | 73.07% |
| Honey bee toxicity | - | 0.6611 | 66.11% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9554 | 95.54% |
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 | 98.95% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.26% | 83.82% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.42% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.56% | 93.40% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.45% | 97.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.97% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.57% | 100.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.33% | 89.44% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.17% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.29% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.02% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.55% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.28% | 98.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.04% | 89.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.71% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.71% | 97.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.67% | 96.12% |
| CHEMBL3194 | P02766 | Transthyretin | 80.39% | 90.71% |
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 | 75310406 |
| LOTUS | LTS0186234 |
| wikiData | Q105012125 |