CID 21774848
| Internal ID | 088347f6-33c9-4552-9f3f-148bb6088245 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (4R,8R,18R,22S,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone |
| SMILES (Canonical) | CC1CC2=C(C(=CC(=C2)O)O)C(=O)OC(CC(=O)OC(CC(=O)OC(CC3=C(C(=CC(=C3)O)O)C(=O)OC(CC(=O)O1)C)C)CO)C |
| SMILES (Isomeric) | C[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC3=C(C(=CC(=C3)O)O)C(=O)O[C@@H](CC(=O)O1)C)C)CO)C |
| InChI | InChI=1S/C32H38O15/c1-15-5-19-9-21(34)11-24(36)29(19)32(42)46-18(4)8-27(39)47-23(14-33)13-28(40)44-16(2)6-20-10-22(35)12-25(37)30(20)31(41)45-17(3)7-26(38)43-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3/t15-,16-,17-,18-,23+/m1/s1 |
| InChI Key | QFILNQIVBJLREP-RZOYPLJHSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C32H38O15 |
| Molecular Weight | 662.60 g/mol |
| Exact Mass | 662.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| NG 012 |
| BK223-A |
| NG-012 |
| 5H,9H,13H,21H,25H-Dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosin-5,9,13,21,25-pentone, 7,8,11,12,15,16,23,24,27,28-decahydro-2,4,18,20-tetrahydroxy-11-(hydroxymethyl)-7,15,23,27-tetramethyl-, (7R,11S,15R,23R,27R)- |
| 7R,8,11S,12,15R,16,23R,24,27R,28-decahydro-2,4,18,20-tetrahydroxy-11-(hydroxymethyl)-7,15,23,27-tetramethyl-5H,9H,13H,21H,25H-dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosin-5,9,13,21,25-pentone |
| Orbuticin derivative |
| LL 15G256, alpha- |
| DTXSID60617911 |
| BK223A; LL 15G256 |
| HY-117517 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6656 | 66.56% |
| Caco-2 | - | 0.8211 | 82.11% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6534 | 65.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | + | 0.8409 | 84.09% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8315 | 83.15% |
| P-glycoprotein inhibitior | + | 0.7289 | 72.89% |
| P-glycoprotein substrate | - | 0.8458 | 84.58% |
| CYP3A4 substrate | + | 0.5205 | 52.05% |
| CYP2C9 substrate | + | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.7445 | 74.45% |
| CYP2C9 inhibition | - | 0.7586 | 75.86% |
| CYP2C19 inhibition | - | 0.8586 | 85.86% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.7621 | 76.21% |
| CYP2C8 inhibition | - | 0.7019 | 70.19% |
| CYP inhibitory promiscuity | - | 0.9075 | 90.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.6866 | 68.66% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9077 | 90.77% |
| Skin irritation | - | 0.8513 | 85.13% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.6024 | 60.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8175 | 81.75% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6845 | 68.45% |
| Acute Oral Toxicity (c) | III | 0.5376 | 53.76% |
| Estrogen receptor binding | + | 0.7895 | 78.95% |
| Androgen receptor binding | + | 0.7489 | 74.89% |
| Thyroid receptor binding | + | 0.5622 | 56.22% |
| Glucocorticoid receptor binding | + | 0.7380 | 73.80% |
| Aromatase binding | + | 0.5413 | 54.13% |
| PPAR gamma | + | 0.5534 | 55.34% |
| Honey bee toxicity | - | 0.8375 | 83.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9573 | 95.73% |
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 | 98.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.36% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.72% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.43% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.02% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.71% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.50% | 93.40% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.20% | 96.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.76% | 96.12% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.69% | 97.79% |
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 | 21774848 |
| LOTUS | LTS0198716 |
| wikiData | Q82520332 |