1,7-dimethoxy-10'-methylspiro[1H-2-benzofuran-3,3'-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-5'-ol
| Internal ID | fba92945-1ec4-40aa-a169-69ed987941d1 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 1,7-dimethoxy-10'-methylspiro[1H-2-benzofuran-3,3'-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-5'-ol |
| SMILES (Canonical) | CC1=CC2=C3C(=C1)OC4(C3=C(C=C2)O)C5=C(C(O4)OC)C(=CC=C5)OC |
| SMILES (Isomeric) | CC1=CC2=C3C(=C1)OC4(C3=C(C=C2)O)C5=C(C(O4)OC)C(=CC=C5)OC |
| InChI | InChI=1S/C21H18O5/c1-11-9-12-7-8-14(22)19-17(12)16(10-11)25-21(19)13-5-4-6-15(23-2)18(13)20(24-3)26-21/h4-10,20,22H,1-3H3 |
| InChI Key | CDINCUXIOCIGMM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H18O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1,7-dimethoxy-10'-methylspiro[1H-2-benzofuran-3,3'-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-5'-ol](https://plantaedb.com/storage/docs/compounds/2023/11/37d92070-8607-11ee-92f5-7d0d7ccb4784.jpg "2D Structure of 1,7-dimethoxy-10'-methylspiro[1H-2-benzofuran-3,3'-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-5'-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.7089 | 70.89% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6693 | 66.93% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.9215 | 92.15% |
| OATP1B3 inhibitior | + | 0.8710 | 87.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8228 | 82.28% |
| P-glycoprotein inhibitior | + | 0.6722 | 67.22% |
| P-glycoprotein substrate | - | 0.6590 | 65.90% |
| CYP3A4 substrate | + | 0.6156 | 61.56% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.6715 | 67.15% |
| CYP3A4 inhibition | - | 0.6589 | 65.89% |
| CYP2C9 inhibition | - | 0.6469 | 64.69% |
| CYP2C19 inhibition | - | 0.5870 | 58.70% |
| CYP2D6 inhibition | - | 0.6660 | 66.60% |
| CYP1A2 inhibition | + | 0.7118 | 71.18% |
| CYP2C8 inhibition | + | 0.8275 | 82.75% |
| CYP inhibitory promiscuity | + | 0.5755 | 57.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8408 | 84.08% |
| Carcinogenicity (trinary) | Danger | 0.4650 | 46.50% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.5288 | 52.88% |
| Skin irritation | - | 0.8014 | 80.14% |
| Skin corrosion | - | 0.9825 | 98.25% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6196 | 61.96% |
| Acute Oral Toxicity (c) | II | 0.6074 | 60.74% |
| Estrogen receptor binding | + | 0.8483 | 84.83% |
| Androgen receptor binding | + | 0.7586 | 75.86% |
| Thyroid receptor binding | + | 0.7906 | 79.06% |
| Glucocorticoid receptor binding | + | 0.8442 | 84.42% |
| Aromatase binding | + | 0.5966 | 59.66% |
| PPAR gamma | + | 0.7096 | 70.96% |
| Honey bee toxicity | - | 0.8400 | 84.00% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9323 | 93.23% |
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 | 99.24% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.38% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 91.79% | 89.76% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.24% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.19% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.62% | 86.33% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.39% | 91.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.59% | 99.23% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.33% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.44% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.48% | 89.62% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.35% | 94.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.01% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.97% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.68% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.51% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.95% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.70% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.01% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.41% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.34% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.17% | 95.50% |
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 | 132517982 |
| LOTUS | LTS0154122 |
| wikiData | Q103817627 |