(2R)-2-[(5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
| Internal ID | a242bbd2-6d32-4951-bfe3-1c2da08bd767 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R)-2-[(5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid |
| SMILES (Canonical) | CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)O |
| SMILES (Isomeric) | CC[C@H]([C@@H]1[C@H](C[C@H]([C@@]2(O1)C=C[C@H]([C@]3(O2)CC[C@@](O3)(C)[C@H]4CC[C@@]([C@@H](O4)C)(CC)O)O)C)C)C(=O)[C@@H](C)[C@H]([C@H](C)[C@H]5[C@H](CCC(O5)[C@@H](CC)C(=O)O)C)O |
| InChI | InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31?,32+,33+,34+,36+,37-,39-,40+,41+,42+/m0/s1 |
| InChI Key | KQXDHUJYNAXLNZ-SDCJTGBBSA-N |
| Popularity | 30 references in papers |
| Molecular Formula | C42H70O11 |
| Molecular Weight | 751.00 g/mol |
| Exact Mass | 750.49181304 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.19 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| Antibiotic 61477 |
| SCHEMBL23567816 |
![2D Structure of (2R)-2-[(5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6aaa7070-822e-11ee-8624-73f3c828671d.jpg "2D Structure of (2R)-2-[(5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | - | 0.8679 | 86.79% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7936 | 79.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8195 | 81.95% |
| OATP1B3 inhibitior | - | 0.4499 | 44.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8929 | 89.29% |
| P-glycoprotein inhibitior | + | 0.7726 | 77.26% |
| P-glycoprotein substrate | - | 0.7971 | 79.71% |
| CYP3A4 substrate | + | 0.7146 | 71.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.5747 | 57.47% |
| CYP2C9 inhibition | - | 0.9195 | 91.95% |
| CYP2C19 inhibition | - | 0.8875 | 88.75% |
| CYP2D6 inhibition | - | 0.9624 | 96.24% |
| CYP1A2 inhibition | - | 0.9336 | 93.36% |
| CYP2C8 inhibition | + | 0.7366 | 73.66% |
| CYP inhibitory promiscuity | - | 0.9527 | 95.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5187 | 51.87% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9152 | 91.52% |
| Skin irritation | + | 0.5528 | 55.28% |
| Skin corrosion | - | 0.8912 | 89.12% |
| Ames mutagenesis | - | 0.6624 | 66.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7157 | 71.57% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5109 | 51.09% |
| skin sensitisation | - | 0.9001 | 90.01% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6558 | 65.58% |
| Acute Oral Toxicity (c) | I | 0.7721 | 77.21% |
| Estrogen receptor binding | + | 0.7902 | 79.02% |
| Androgen receptor binding | + | 0.7329 | 73.29% |
| Thyroid receptor binding | - | 0.5444 | 54.44% |
| Glucocorticoid receptor binding | + | 0.8970 | 89.70% |
| Aromatase binding | + | 0.6803 | 68.03% |
| PPAR gamma | + | 0.8708 | 87.08% |
| Honey bee toxicity | - | 0.7245 | 72.45% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6357 | 63.57% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.63% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.62% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.90% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.84% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.47% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.08% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.94% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.96% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.21% | 96.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.71% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.22% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.79% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.09% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.87% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.86% | 99.23% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.34% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.15% | 96.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.03% | 92.29% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.18% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.00% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.88% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.64% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.11% | 91.07% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.50% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 80.89% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.38% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.22% | 90.00% |
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 | 72370 |
| LOTUS | LTS0194616 |
| wikiData | Q411909 |