2-[4-Hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 30708015-71cf-4ced-b2fd-34aa2ae31ea1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins |
| IUPAC Name | 2-[4-hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C61H102O31/c1-22(19-80-53-46(76)43(73)40(70)33(16-62)85-53)8-13-61(79)23(2)36-32(92-61)15-29-27-7-6-25-14-26(9-11-59(25,4)28(27)10-12-60(29,36)5)84-57-51(90-56-47(77)42(72)37(67)24(3)83-56)48(78)49(35(18-64)87-57)88-58-52(91-55-45(75)39(69)31(66)21-82-55)50(41(71)34(17-63)86-58)89-54-44(74)38(68)30(65)20-81-54/h22-58,62-79H,6-21H2,1-5H3 |
| InChI Key | ZXWKMMUGIGJAII-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C61H102O31 |
| Molecular Weight | 1331.40 g/mol |
| Exact Mass | 1330.6405065 g/mol |
| Topological Polar Surface Area (TPSA) | 484.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -6.00 |
| H-Bond Acceptor | 31 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d9b157c0-8601-11ee-85c7-63942a7cd9dd.jpg "2D Structure of 2-[4-Hydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5246 | 52.46% |
| Caco-2 | - | 0.8759 | 87.59% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.6174 | 61.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7949 | 79.49% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.6501 | 65.01% |
| CYP3A4 substrate | + | 0.7567 | 75.67% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8288 | 82.88% |
| CYP3A4 inhibition | - | 0.9473 | 94.73% |
| CYP2C9 inhibition | - | 0.9215 | 92.15% |
| CYP2C19 inhibition | - | 0.8997 | 89.97% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.9215 | 92.15% |
| CYP2C8 inhibition | + | 0.7094 | 70.94% |
| CYP inhibitory promiscuity | - | 0.9616 | 96.16% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9003 | 90.03% |
| Skin irritation | - | 0.6555 | 65.55% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.6978 | 69.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8037 | 80.37% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.9125 | 91.25% |
| skin sensitisation | - | 0.9420 | 94.20% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9520 | 95.20% |
| Acute Oral Toxicity (c) | I | 0.8185 | 81.85% |
| Estrogen receptor binding | + | 0.8456 | 84.56% |
| Androgen receptor binding | + | 0.6726 | 67.26% |
| Thyroid receptor binding | + | 0.5659 | 56.59% |
| Glucocorticoid receptor binding | + | 0.6979 | 69.79% |
| Aromatase binding | + | 0.6670 | 66.70% |
| PPAR gamma | + | 0.7933 | 79.33% |
| Honey bee toxicity | - | 0.5716 | 57.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7523 | 75.23% |
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 | 98.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.21% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.87% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.91% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.75% | 92.86% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.68% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.53% | 97.29% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.05% | 97.93% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.82% | 92.98% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.29% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 91.26% | 96.01% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.06% | 95.58% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 90.99% | 95.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.71% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.54% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.50% | 98.05% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.89% | 89.05% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.60% | 97.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.75% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.88% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.81% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.91% | 93.18% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.76% | 97.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.91% | 91.24% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.13% | 97.64% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.02% | 92.78% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.91% | 97.50% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.79% | 98.46% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.71% | 92.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.55% | 92.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.54% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.52% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.17% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.15% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.63% | 95.89% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 82.61% | 87.38% |
| CHEMBL5524 | Q99873 | Protein-arginine N-methyltransferase 1 | 82.19% | 96.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.76% | 94.75% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 81.61% | 80.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.16% | 92.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.83% | 91.71% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.78% | 100.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.18% | 92.32% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.07% | 92.50% |
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.
To see more specific details click the taxa you are interested in.
| Tribulus terrestris |
| PubChem | 72960650 |
| LOTUS | LTS0265351 |
| wikiData | Q105385841 |