8',14'-Dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-pentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(19),2(9),6,10,12,14,17-heptaene]-5',16'-dione
| Internal ID | 70d921e7-4b1c-49bc-bdb3-0945ec1f351b |
| Taxonomy | Benzenoids > Phenalenes > Phenalenones |
| IUPAC Name | 8',14'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-pentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(19),2(9),6,10,12,14,17-heptaene]-5',16'-dione |
| SMILES (Canonical) | C1=CC2=C3C(=C1)OC4(C5C(=O)C=CC5(C6=C4C7=C8C(=C6)C=CC(=C8C(=O)C=C7)O)O)OC3=CC=C2 |
| SMILES (Isomeric) | C1=CC2=C3C(=C1)OC4(C5C(=O)C=CC5(C6=C4C7=C8C(=C6)C=CC(=C8C(=O)C=C7)O)O)OC3=CC=C2 |
| InChI | InChI=1S/C29H16O6/c30-18-9-7-15-13-17-26(16-8-10-19(31)25(18)23(15)16)29(27-20(32)11-12-28(17,27)33)34-21-5-1-3-14-4-2-6-22(35-29)24(14)21/h1-13,27,30,33H |
| InChI Key | OOOPWJMITWKDAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H16O6 |
| Molecular Weight | 460.40 g/mol |
| Exact Mass | 460.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 1187303-47-4 |
![2D Structure of 8',14'-Dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-pentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(19),2(9),6,10,12,14,17-heptaene]-5',16'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/797700e0-80fc-11ee-ba18-9d2ebe4ed624.jpg "2D Structure of 8',14'-Dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-pentacyclo[9.7.1.02,9.04,8.015,19]nonadeca-1(19),2(9),6,10,12,14,17-heptaene]-5',16'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9739 | 97.39% |
| Caco-2 | - | 0.9055 | 90.55% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7871 | 78.71% |
| OATP2B1 inhibitior | - | 0.5767 | 57.67% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7840 | 78.40% |
| P-glycoprotein inhibitior | - | 0.4337 | 43.37% |
| P-glycoprotein substrate | - | 0.6948 | 69.48% |
| CYP3A4 substrate | + | 0.6107 | 61.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.5942 | 59.42% |
| CYP2C9 inhibition | + | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.6687 | 66.87% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | - | 0.8596 | 85.96% |
| CYP2C8 inhibition | + | 0.5359 | 53.59% |
| CYP inhibitory promiscuity | - | 0.8055 | 80.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9713 | 97.13% |
| Carcinogenicity (trinary) | Non-required | 0.4529 | 45.29% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | + | 0.5962 | 59.62% |
| Skin irritation | + | 0.4920 | 49.20% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8262 | 82.62% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.7712 | 77.12% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7744 | 77.44% |
| Acute Oral Toxicity (c) | II | 0.5125 | 51.25% |
| Estrogen receptor binding | + | 0.7241 | 72.41% |
| Androgen receptor binding | + | 0.8026 | 80.26% |
| Thyroid receptor binding | + | 0.5308 | 53.08% |
| Glucocorticoid receptor binding | + | 0.7202 | 72.02% |
| Aromatase binding | - | 0.5998 | 59.98% |
| PPAR gamma | + | 0.7845 | 78.45% |
| Honey bee toxicity | - | 0.8026 | 80.26% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.57% | 91.49% |
| CHEMBL240 | Q12809 | HERG | 99.19% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.31% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.45% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.28% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.15% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.20% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.45% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.06% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.48% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.58% | 98.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.26% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.35% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.30% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.37% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44479483 |
| LOTUS | LTS0005294 |
| wikiData | Q77561799 |