6-[[3a-Carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
| Internal ID | 89859166-6a40-457e-8fdf-8eabdbb5d7bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 6-[[3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C(=O)O |
| SMILES (Isomeric) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C(=O)O |
| InChI | InChI=1S/C47H74O19/c1-20(2)21-9-14-47(42(59)60)16-15-45(5)22(28(21)47)7-8-26-43(3)12-11-27(44(4,19-49)25(43)10-13-46(26,45)6)63-41-37(66-39-32(54)29(51)23(50)18-61-39)35(34(56)36(65-41)38(57)58)64-40-33(55)31(53)30(52)24(17-48)62-40/h21-37,39-41,48-56H,1,7-19H2,2-6H3,(H,57,58)(H,59,60) |
| InChI Key | RKWACKVZKSEGDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H74O19 |
| Molecular Weight | 943.10 g/mol |
| Exact Mass | 942.48243013 g/mol |
| Topological Polar Surface Area (TPSA) | 312.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 6-[[3a-Carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/50683a60-8704-11ee-a0a0-67e6e4a861a4.jpg "2D Structure of 6-[[3a-Carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6584 | 65.84% |
| Caco-2 | - | 0.8867 | 88.67% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7734 | 77.34% |
| OATP2B1 inhibitior | - | 0.8791 | 87.91% |
| OATP1B1 inhibitior | + | 0.8463 | 84.63% |
| OATP1B3 inhibitior | + | 0.8845 | 88.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6298 | 62.98% |
| BSEP inhibitior | + | 0.7244 | 72.44% |
| P-glycoprotein inhibitior | + | 0.7542 | 75.42% |
| P-glycoprotein substrate | + | 0.5226 | 52.26% |
| CYP3A4 substrate | + | 0.7393 | 73.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.8497 | 84.97% |
| CYP2C9 inhibition | - | 0.9019 | 90.19% |
| CYP2C19 inhibition | - | 0.9180 | 91.80% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.9138 | 91.38% |
| CYP2C8 inhibition | + | 0.7656 | 76.56% |
| CYP inhibitory promiscuity | - | 0.9681 | 96.81% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6641 | 66.41% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9062 | 90.62% |
| Skin irritation | + | 0.5458 | 54.58% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7288 | 72.88% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7934 | 79.34% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8105 | 81.05% |
| Acute Oral Toxicity (c) | I | 0.4943 | 49.43% |
| Estrogen receptor binding | + | 0.7946 | 79.46% |
| Androgen receptor binding | + | 0.7583 | 75.83% |
| Thyroid receptor binding | - | 0.6476 | 64.76% |
| Glucocorticoid receptor binding | + | 0.6564 | 65.64% |
| Aromatase binding | + | 0.6532 | 65.32% |
| PPAR gamma | + | 0.7715 | 77.15% |
| Honey bee toxicity | - | 0.6235 | 62.35% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9713 | 97.13% |
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 |
|---|---|---|---|---|
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.89% | 91.24% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.74% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 91.13% | 91.83% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.78% | 91.11% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.17% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.61% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.39% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.36% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.42% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.27% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.22% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.04% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.89% | 89.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 84.33% | 85.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.33% | 91.19% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.89% | 92.86% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.71% | 83.82% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.71% | 82.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.29% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.16% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.90% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.89% | 95.93% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.76% | 97.36% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.58% | 100.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.55% | 92.98% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.37% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.29% | 96.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.85% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.35% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.03% | 92.94% |
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 | 162891358 |
| LOTUS | LTS0042422 |
| wikiData | Q105239328 |