Hurghadolide A
| Internal ID | d4b30916-aae8-454e-b75f-2eac9ace93cf |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,5E,9S,10S,11R,13S,14S,15S,17S,21R,23S,25E,27E,31S,32S,33R,35S,36S,37S,39S)-3,11,13,23,33,35-hexahydroxy-9,31-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-15,37-dimethoxy-6,10,14,26,32,36-hexamethyl-8,30,43,44-tetraoxatricyclo[37.3.1.117,21]tetratetraconta-5,19,25,27,41-pentaene-7,29-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C76H130O20/c1-43-23-28-55(77)35-57-19-17-21-59(93-57)39-70(90-16)50(8)66(80)42-68(82)52(10)75(54(12)73(85)45(3)27-31-62-38-64(88-14)34-48(6)92-62)96-76(86)46(4)25-29-56(78)36-58-20-18-22-60(94-58)40-69(89-15)49(7)65(79)41-67(81)51(9)74(95-71(83)32-24-43)53(11)72(84)44(2)26-30-61-37-63(87-13)33-47(5)91-61/h17-20,23-25,32,44-45,47-70,72-75,77-82,84-85H,21-22,26-31,33-42H2,1-16H3/b32-24+,43-23+,46-25+/t44-,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65-,66-,67+,68+,69-,70-,72-,73-,74-,75-/m0/s1 |
| InChI Key | PBOKTYWXRURPFG-ZHYZYMJSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C76H130O20 |
| Molecular Weight | 1363.80 g/mol |
| Exact Mass | 1362.91554653 g/mol |
| Topological Polar Surface Area (TPSA) | 288.00 Ų |
| XlogP | 10.20 |
| Atomic LogP (AlogP) | 9.55 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 16 |
| CHEMBL500428 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7975 | 79.75% |
| Caco-2 | - | 0.8608 | 86.08% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7502 | 75.02% |
| OATP2B1 inhibitior | - | 0.7320 | 73.20% |
| OATP1B1 inhibitior | + | 0.8279 | 82.79% |
| OATP1B3 inhibitior | + | 0.8892 | 88.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9867 | 98.67% |
| P-glycoprotein inhibitior | + | 0.7436 | 74.36% |
| P-glycoprotein substrate | + | 0.7329 | 73.29% |
| CYP3A4 substrate | + | 0.7164 | 71.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8953 | 89.53% |
| CYP3A4 inhibition | - | 0.6493 | 64.93% |
| CYP2C9 inhibition | - | 0.9144 | 91.44% |
| CYP2C19 inhibition | - | 0.8806 | 88.06% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.9003 | 90.03% |
| CYP2C8 inhibition | + | 0.6422 | 64.22% |
| CYP inhibitory promiscuity | - | 0.9365 | 93.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7080 | 70.80% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8983 | 89.83% |
| Skin irritation | - | 0.6471 | 64.71% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.6083 | 60.83% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7779 | 77.79% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6267 | 62.67% |
| skin sensitisation | - | 0.8772 | 87.72% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6008 | 60.08% |
| Acute Oral Toxicity (c) | I | 0.3158 | 31.58% |
| Estrogen receptor binding | + | 0.7895 | 78.95% |
| Androgen receptor binding | + | 0.7092 | 70.92% |
| Thyroid receptor binding | + | 0.6719 | 67.19% |
| Glucocorticoid receptor binding | + | 0.8090 | 80.90% |
| Aromatase binding | + | 0.5531 | 55.31% |
| PPAR gamma | + | 0.8255 | 82.55% |
| Honey bee toxicity | - | 0.7285 | 72.85% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9575 | 95.75% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.74% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.25% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.02% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.59% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.39% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.39% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.76% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.57% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.31% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.22% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.84% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.77% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44566239 |
| LOTUS | LTS0262613 |
| wikiData | Q105205328 |