(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 9dc3f08f-1160-4e1a-b444-7a9ef0809e53 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C62H100O27/c1-25-36(66)40(70)49(89-50-41(71)38(68)29(63)21-78-50)55(83-25)87-47-31(65)23-80-53(44(47)74)88-48-37(67)26(2)82-54(45(48)75)84-32-24-81-51(42(72)39(32)69)86-46-30(64)22-79-52(43(46)73)85-35-13-14-59(7)33(58(35,5)6)12-15-61(9)34(59)11-10-27-28-20-57(3,4)16-18-62(28,56(76)77)19-17-60(27,61)8/h10,25-26,28-55,63-75H,11-24H2,1-9H3,(H,76,77)/t25-,26-,28-,29+,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-,59-,60+,61+,62-/m0/s1 |
| InChI Key | QXXKWXAXTYGWLG-ZLAKONGQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C62H100O27 |
| Molecular Weight | 1277.40 g/mol |
| Exact Mass | 1276.64519791 g/mol |
| Topological Polar Surface Area (TPSA) | 411.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.21 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/92161560-856d-11ee-aba3-073aa637b12a.jpg "2D Structure of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8484 | 84.84% |
| Caco-2 | - | 0.8674 | 86.74% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8597 | 85.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3271 | 32.71% |
| OATP1B3 inhibitior | - | 0.3155 | 31.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | + | 0.9239 | 92.39% |
| P-glycoprotein inhibitior | + | 0.7437 | 74.37% |
| P-glycoprotein substrate | - | 0.5457 | 54.57% |
| CYP3A4 substrate | + | 0.7321 | 73.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.9580 | 95.80% |
| CYP2C9 inhibition | - | 0.8923 | 89.23% |
| CYP2C19 inhibition | - | 0.9116 | 91.16% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | - | 0.8845 | 88.45% |
| CYP2C8 inhibition | + | 0.7313 | 73.13% |
| CYP inhibitory promiscuity | - | 0.9770 | 97.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8984 | 89.84% |
| Skin irritation | - | 0.6042 | 60.42% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8083 | 80.83% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8585 | 85.85% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9252 | 92.52% |
| Acute Oral Toxicity (c) | III | 0.6676 | 66.76% |
| Estrogen receptor binding | + | 0.7915 | 79.15% |
| Androgen receptor binding | + | 0.7377 | 73.77% |
| Thyroid receptor binding | + | 0.6330 | 63.30% |
| Glucocorticoid receptor binding | + | 0.7810 | 78.10% |
| Aromatase binding | + | 0.6721 | 67.21% |
| PPAR gamma | + | 0.8234 | 82.34% |
| Honey bee toxicity | - | 0.6792 | 67.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5895 | 58.95% |
| Fish aquatic toxicity | + | 0.9653 | 96.53% |
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 | 97.63% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.20% | 95.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.29% | 97.36% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.11% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.59% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.14% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.13% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.13% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.51% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.03% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.61% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.71% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.06% | 92.94% |
| CHEMBL5028 | O14672 | ADAM10 | 81.97% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.87% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.57% | 90.71% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.61% | 91.83% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.30% | 85.31% |
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 | 163041897 |
| LOTUS | LTS0148752 |
| wikiData | Q105229953 |