Samholide D
| Internal ID | ec62c054-034e-4dd1-b1c8-33fdaa330406 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,3S,5E,7Z,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-3,25-bis[[(2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C90H152O28/c1-51-25-31-69(115-89-85(99)87(107-17)79(105-15)49-109-89)43-63-21-19-23-65(113-63)47-75(103-13)58(8)74(94)40-62(92)42-78(60(10)84(98)54(4)30-34-68-46-72(102-12)38-56(6)112-68)118-82(96)36-28-52(2)26-32-70(116-90-86(100)88(108-18)80(106-16)50-110-90)44-64-22-20-24-66(114-64)48-76(104-14)57(7)73(93)39-61(91)41-77(117-81(95)35-27-51)59(9)83(97)53(3)29-33-67-45-71(101-11)37-55(5)111-67/h19-22,25-28,35-36,53-80,83-94,97-100H,23-24,29-34,37-50H2,1-18H3/b35-27-,36-28+,51-25+,52-26+/t53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-,85-,86-,87+,88+,89+,90+/m0/s1 |
| InChI Key | KBYZXUKIPLHREO-PGUAZCRZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C90H152O28 |
| Molecular Weight | 1682.10 g/mol |
| Exact Mass | 1681.04701419 g/mol |
| Topological Polar Surface Area (TPSA) | 362.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 9.16 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 24 |
| RefChem:181094 |
| (1R,3S,5E,7Z,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-3,25-bis(((2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl)oxy)-11,33-bis((2S,3S,4S)-3-hydroxy-6-((2S,4R,6S)-4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl)-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo(39.3.1.119,23)hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione |
| (1R,3S,5E,7Z,11S,13R,15S,16S,17S,19S,23R,25S,27E,29E,33S,35R,37S,38S,39S,41S)-13,15,35,37-tetrahydroxy-3,25-bis[[(2R,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxan-2-yl]oxy]-11,33-bis[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione |
| (1S,3R,5E,7Z,11R,13S,15R,16R,17R,19R,23S,25R,27E,29E,33R,35S,37R,38R,39R,41R)-13,15,35,37-tetrahydroxy-3,25-bis(((2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxytetrahydro-2H-pyran-2-yl)oxy)-11,33-bis((2R,3R,4R)-3-hydroxy-6-((2R,4S,6R)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)-4-methylhexan-2-yl)-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo(39.3.1.119,23)hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione |
| (1S,3R,5E,7Z,11R,13S,15R,16R,17R,19R,23S,25R,27E,29E,33R,35S,37R,38R,39R,41R)-13,15,35,37-tetrahydroxy-3,25-bis(((2S,3R,4R,5R)-3-hydroxy-4,5-dimethoxytetrahydro-2H-pyran-2-yl)oxy)-11,33-bis((2R,3R,4R)-3-hydroxy-6-((2R,4S,6R)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl)-4-methylhexan-2-yl)-17,39-dimethoxy-6,16,28,38-tetramethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione |
| DTXSID501335633 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5942 | 59.42% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7848 | 78.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8244 | 82.44% |
| OATP1B3 inhibitior | + | 0.9121 | 91.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9816 | 98.16% |
| P-glycoprotein inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein substrate | + | 0.7950 | 79.50% |
| CYP3A4 substrate | + | 0.7278 | 72.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8941 | 89.41% |
| CYP3A4 inhibition | - | 0.8214 | 82.14% |
| CYP2C9 inhibition | - | 0.9375 | 93.75% |
| CYP2C19 inhibition | - | 0.8728 | 87.28% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.8979 | 89.79% |
| CYP2C8 inhibition | + | 0.6711 | 67.11% |
| CYP inhibitory promiscuity | - | 0.9725 | 97.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.7053 | 70.53% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | + | 0.5317 | 53.17% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7942 | 79.42% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6480 | 64.80% |
| skin sensitisation | - | 0.9185 | 91.85% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8317 | 83.17% |
| Acute Oral Toxicity (c) | III | 0.5225 | 52.25% |
| Estrogen receptor binding | + | 0.7546 | 75.46% |
| Androgen receptor binding | + | 0.7200 | 72.00% |
| Thyroid receptor binding | + | 0.6684 | 66.84% |
| Glucocorticoid receptor binding | + | 0.8059 | 80.59% |
| Aromatase binding | + | 0.5704 | 57.04% |
| PPAR gamma | + | 0.8277 | 82.77% |
| Honey bee toxicity | - | 0.6773 | 67.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9183 | 91.83% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.71% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.40% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.85% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.46% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.30% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.50% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.89% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.65% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.45% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.77% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.72% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.39% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.56% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.68% | 96.47% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.75% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.40% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591436 |
| LOTUS | LTS0064885 |
| wikiData | Q104203118 |