(3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione
| Internal ID | dc2e1025-3d4a-4698-a7e1-ac78152c1afd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C77H130O20/c1-44-22-28-56(78)36-59-19-17-21-62(95-59)41-71(91-15)51(8)67(82)43-69(84)53(10)77(55(12)75(88)47(4)27-31-64-39-65(89-13)35-49(6)93-64)97-73(86)33-25-45(2)23-29-57(79)37-60-18-16-20-61(94-60)40-70(90-14)50(7)66(81)42-68(83)52(9)76(96-72(85)32-24-44)54(11)74(87)46(3)26-30-63-38-58(80)34-48(5)92-63/h16,18-19,22-25,32-33,46-58,60-71,74-84,87-88H,17,20-21,26-31,34-43H2,1-15H3/b32-24-,33-25-,44-22+,45-23+/t46-,47-,48+,49+,50+,51-,52+,53+,54-,55-,56-,57+,58-,60+,61-,62-,63-,64-,65+,66+,67-,68+,69+,70-,71+,74-,75+,76-,77-/m1/s1 |
| InChI Key | JHJBENWDNPVGHA-NQGZVSBXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C77H130O20 |
| Molecular Weight | 1375.80 g/mol |
| Exact Mass | 1374.91554653 g/mol |
| Topological Polar Surface Area (TPSA) | 299.00 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 9.80 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3176ea80-8173-11ee-a11b-29b146e2c350.jpg "2D Structure of (3R,5E,7Z,11R,12S,13S,15S,16S,17R,19R,23R,25S,27E,29Z,33R,34S,35S,37R,38R,39S,41R)-3,13,15,25,35,37-hexahydroxy-11-[(2R,3R,4R)-3-hydroxy-6-[(2R,4R,6S)-4-hydroxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-33-[(2R,3S,4R)-3-hydroxy-6-[(2R,4S,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-1(44),5,7,21,27,29-hexaene-9,31-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8475 | 84.75% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7928 | 79.28% |
| OATP2B1 inhibitior | - | 0.7328 | 73.28% |
| OATP1B1 inhibitior | + | 0.8237 | 82.37% |
| OATP1B3 inhibitior | + | 0.8993 | 89.93% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9728 | 97.28% |
| P-glycoprotein inhibitior | + | 0.7430 | 74.30% |
| P-glycoprotein substrate | + | 0.7838 | 78.38% |
| CYP3A4 substrate | + | 0.7278 | 72.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.6088 | 60.88% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | - | 0.9011 | 90.11% |
| CYP2D6 inhibition | - | 0.9237 | 92.37% |
| CYP1A2 inhibition | - | 0.8925 | 89.25% |
| CYP2C8 inhibition | + | 0.7305 | 73.05% |
| CYP inhibitory promiscuity | - | 0.9383 | 93.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6756 | 67.56% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8976 | 89.76% |
| Skin irritation | - | 0.6264 | 62.64% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.5583 | 55.83% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7637 | 76.37% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6103 | 61.03% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5874 | 58.74% |
| Acute Oral Toxicity (c) | III | 0.3503 | 35.03% |
| Estrogen receptor binding | + | 0.7881 | 78.81% |
| Androgen receptor binding | + | 0.7153 | 71.53% |
| Thyroid receptor binding | + | 0.6762 | 67.62% |
| Glucocorticoid receptor binding | + | 0.7989 | 79.89% |
| Aromatase binding | + | 0.5606 | 56.06% |
| PPAR gamma | + | 0.8192 | 81.92% |
| Honey bee toxicity | - | 0.6968 | 69.68% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9620 | 96.20% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.78% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.61% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.94% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.59% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.78% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.84% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.48% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.41% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.23% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.82% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.60% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.16% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.77% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.26% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.95% | 96.47% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.65% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.58% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.53% | 94.80% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.32% | 96.00% |
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 | 163104555 |
| LOTUS | LTS0129713 |
| wikiData | Q105127997 |