Parvimoside A
| Internal ID | 047b97c2-cf56-4d3b-9bed-3f9f70938687 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2S,5S,6S,13S,16S,18R)-16-[3-[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5C4=CCC67C5(CC(=O)C6C(OC7=O)(C)CCCC(C)C)C)C)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)OC)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=CCC67[C@]5(CC(=O)[C@@H]6[C@](OC7=O)(C)CCCC(C)C)C)C)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)CO)O)OC)O)O |
| InChI | InChI=1S/C66H106O32/c1-25(2)11-10-16-65(8)54-29(71)19-64(7)28-12-13-35-62(4,5)36(15-17-63(35,6)27(28)14-18-66(54,64)61(84)98-65)93-60-53(41(76)34(24-86-60)92-57-47(82)51(39(74)32(22-69)89-57)95-56-44(79)42(77)37(72)30(20-67)88-56)97-55-45(80)43(78)49(26(3)87-55)94-59-48(83)52(40(75)33(23-70)91-59)96-58-46(81)50(85-9)38(73)31(21-68)90-58/h14,25-26,28,30-60,67-70,72-83H,10-13,15-24H2,1-9H3/t26?,28-,30?,31?,32?,33?,34?,35+,36+,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54-,55?,56?,57?,58?,59?,60?,63-,64+,65+,66?/m1/s1 |
| InChI Key | RYTKQFYVSGDKJI-KWCMXZNASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C66H106O32 |
| Molecular Weight | 1411.50 g/mol |
| Exact Mass | 1410.6667212 g/mol |
| Topological Polar Surface Area (TPSA) | 487.00 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -4.48 |
| H-Bond Acceptor | 32 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 21 |
| InChI=1/C66H106O32/c1-25(2)11-10-16-65(8)54-29(71)19-64(7)28-12-13-35-62(4,5)36(15-17-63(35,6)27(28)14-18-66(54,64)61(84)98-65)93-60-53(41(76)34(24-86-60)92-57-47(82)51(39(74)32(22-69)89-57)95-56-44(79)42(77)37(72)30(20-67)88-56)97-55-45(80)43(78)49(26(3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8036 | 80.36% |
| Caco-2 | - | 0.8642 | 86.42% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8743 | 87.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8056 | 80.56% |
| OATP1B3 inhibitior | + | 0.8514 | 85.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9346 | 93.46% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | + | 0.7234 | 72.34% |
| CYP3A4 substrate | + | 0.7441 | 74.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.8952 | 89.52% |
| CYP2C9 inhibition | - | 0.8464 | 84.64% |
| CYP2C19 inhibition | - | 0.8975 | 89.75% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.8952 | 89.52% |
| CYP2C8 inhibition | + | 0.7623 | 76.23% |
| CYP inhibitory promiscuity | - | 0.9266 | 92.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4843 | 48.43% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.6018 | 60.18% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7616 | 76.16% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6959 | 69.59% |
| skin sensitisation | - | 0.9041 | 90.41% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7601 | 76.01% |
| Acute Oral Toxicity (c) | III | 0.6253 | 62.53% |
| Estrogen receptor binding | + | 0.7531 | 75.31% |
| Androgen receptor binding | + | 0.7606 | 76.06% |
| Thyroid receptor binding | + | 0.6762 | 67.62% |
| Glucocorticoid receptor binding | + | 0.7908 | 79.08% |
| Aromatase binding | + | 0.6738 | 67.38% |
| PPAR gamma | + | 0.8277 | 82.77% |
| Honey bee toxicity | - | 0.6194 | 61.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9617 | 96.17% |
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 | 98.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.04% | 96.77% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.42% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.07% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.38% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.53% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.50% | 97.79% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.27% | 92.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.00% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.08% | 97.36% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.85% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.06% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.91% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.65% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.63% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.31% | 95.83% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.30% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.12% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.64% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.15% | 96.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.46% | 97.14% |
| CHEMBL290 | Q13370 | Phosphodiesterase 3B | 81.53% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.09% | 97.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.61% | 96.43% |
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 | 5326327 |
| LOTUS | LTS0106606 |
| wikiData | Q105248132 |