Clethroidoside A
| Internal ID | 48e6f766-a75d-4d06-96a4-0142025e7a52 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8R,8aS,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H78O17/c1-42(2)14-15-47(21-50)23(16-42)22-8-9-28-44(5)12-11-30(43(3,4)27(44)10-13-45(28,6)46(22,7)17-29(47)51)63-41-38(64-40-37(58)35(56)32(53)25(19-49)61-40)33(54)26(20-59-41)62-39-36(57)34(55)31(52)24(18-48)60-39/h8,23-41,48-58H,9-21H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47+/m0/s1 |
| InChI Key | KDMNJNSCPQVDIN-JYBDQZIRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H78O17 |
| Molecular Weight | 915.10 g/mol |
| Exact Mass | 914.52390102 g/mol |
| Topological Polar Surface Area (TPSA) | 278.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 0.22 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 9 |
| CHEBI:69601 |
| DTXSID901105046 |
| 1335200-64-0 |
| Q27137944 |
| (3beta,16alpha)-16,28-dihydroxyolean-12-en-3-yl beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranoside |
| 3-O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-3beta,16alpha,28-trihydroxyolean-12-ene |
| I+/--L-Arabinopyranoside, (3I(2),16I+/-)-16,28-dihydroxyolean-12-en-3-yl O-I(2)-D-glucopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a4)]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7084 | 70.84% |
| Caco-2 | - | 0.8903 | 89.03% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7876 | 78.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7677 | 76.77% |
| OATP1B3 inhibitior | - | 0.4367 | 43.67% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6162 | 61.62% |
| P-glycoprotein inhibitior | + | 0.7465 | 74.65% |
| P-glycoprotein substrate | - | 0.7348 | 73.48% |
| CYP3A4 substrate | + | 0.7324 | 73.24% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.9345 | 93.45% |
| CYP2C9 inhibition | - | 0.8819 | 88.19% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.8923 | 89.23% |
| CYP2C8 inhibition | + | 0.6763 | 67.63% |
| CYP inhibitory promiscuity | - | 0.9600 | 96.00% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6252 | 62.52% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.6425 | 64.25% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.6924 | 69.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7518 | 75.18% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.8302 | 83.02% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8726 | 87.26% |
| Acute Oral Toxicity (c) | III | 0.7434 | 74.34% |
| Estrogen receptor binding | + | 0.7771 | 77.71% |
| Androgen receptor binding | + | 0.7318 | 73.18% |
| Thyroid receptor binding | - | 0.5817 | 58.17% |
| Glucocorticoid receptor binding | + | 0.6233 | 62.33% |
| Aromatase binding | + | 0.6490 | 64.90% |
| PPAR gamma | + | 0.7501 | 75.01% |
| Honey bee toxicity | - | 0.6449 | 64.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9174 | 91.74% |
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 | 96.55% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.96% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.95% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.53% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.89% | 96.21% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.46% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.39% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.93% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.55% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.67% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.36% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.25% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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