3,15,19,22,26-Pentahydroxy-20-methoxy-7-penta-1,3-dienyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),19,21,25-decaene-5,17,24-trione
| Internal ID | d82dd899-0e64-4e50-a956-163b53af5bf6 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 3,15,19,22,26-pentahydroxy-20-methoxy-7-penta-1,3-dienyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),19,21,25-decaene-5,17,24-trione |
| SMILES (Canonical) | CC=CC=CC1=CC2=CC3=C(C4=C(CC3)C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=C(C=C6O)OC)O)O)C(=C2C(=O)O1)O |
| SMILES (Isomeric) | CC=CC=CC1=CC2=CC3=C(C4=C(CC3)C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=C(C=C6O)OC)O)O)C(=C2C(=O)O1)O |
| InChI | InChI=1S/C31H22O10/c1-3-4-5-6-14-10-13-9-12-7-8-15-20(18(12)27(35)19(13)31(39)41-14)28(36)24-23(25(15)33)30(38)22-21(29(24)37)16(32)11-17(40-2)26(22)34/h3-6,9-11,32-36H,7-8H2,1-2H3 |
| InChI Key | LKKMROHYZXHINZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H22O10 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,15,19,22,26-Pentahydroxy-20-methoxy-7-penta-1,3-dienyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),19,21,25-decaene-5,17,24-trione](https://plantaedb.com/storage/docs/compounds/2023/11/3021ecd0-7f98-11ee-8b31-45bfc5f8f8ca.jpg "2D Structure of 3,15,19,22,26-Pentahydroxy-20-methoxy-7-penta-1,3-dienyl-6-oxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),19,21,25-decaene-5,17,24-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8316 | 83.16% |
| Caco-2 | - | 0.8715 | 87.15% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7313 | 73.13% |
| OATP2B1 inhibitior | + | 0.5783 | 57.83% |
| OATP1B1 inhibitior | + | 0.8511 | 85.11% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.9447 | 94.47% |
| P-glycoprotein inhibitior | + | 0.6845 | 68.45% |
| P-glycoprotein substrate | - | 0.5732 | 57.32% |
| CYP3A4 substrate | + | 0.6431 | 64.31% |
| CYP2C9 substrate | + | 0.6477 | 64.77% |
| CYP2D6 substrate | - | 0.8507 | 85.07% |
| CYP3A4 inhibition | - | 0.8448 | 84.48% |
| CYP2C9 inhibition | + | 0.5260 | 52.60% |
| CYP2C19 inhibition | - | 0.5332 | 53.32% |
| CYP2D6 inhibition | - | 0.8303 | 83.03% |
| CYP1A2 inhibition | + | 0.8153 | 81.53% |
| CYP2C8 inhibition | + | 0.6154 | 61.54% |
| CYP inhibitory promiscuity | - | 0.7338 | 73.38% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5718 | 57.18% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.8991 | 89.91% |
| Skin irritation | - | 0.7247 | 72.47% |
| Skin corrosion | - | 0.9330 | 93.30% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8468 | 84.68% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.7158 | 71.58% |
| skin sensitisation | - | 0.8855 | 88.55% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6401 | 64.01% |
| Acute Oral Toxicity (c) | II | 0.3645 | 36.45% |
| Estrogen receptor binding | + | 0.8227 | 82.27% |
| Androgen receptor binding | + | 0.7350 | 73.50% |
| Thyroid receptor binding | - | 0.5151 | 51.51% |
| Glucocorticoid receptor binding | + | 0.7935 | 79.35% |
| Aromatase binding | + | 0.5294 | 52.94% |
| PPAR gamma | + | 0.7681 | 76.81% |
| Honey bee toxicity | - | 0.7798 | 77.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9654 | 96.54% |
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 | 99.58% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.48% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.66% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.45% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.61% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.05% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.84% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.34% | 89.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 87.44% | 81.14% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.74% | 80.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.37% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.16% | 99.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.69% | 98.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.99% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.39% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.01% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.81% | 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 | 72778655 |
| LOTUS | LTS0271108 |
| wikiData | Q104171030 |