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]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
| Internal ID | d44e39ff-80e5-453d-8608-79ef0a2c939f |
| 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]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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)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)O)C)C(=O)O |
| InChI | InChI=1S/C42H66O15/c1-19(2)20-9-14-42(37(52)53)16-15-40(5)21(26(20)42)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-31(49)32(30(48)33(57-36)34(50)51)56-35-29(47)28(46)27(45)22(17-43)54-35/h20-33,35-36,43-49H,1,7-18H2,2-6H3,(H,50,51)(H,52,53) |
| InChI Key | IFUAEFHEQOCARL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H66O15 |
| Molecular Weight | 811.00 g/mol |
| Exact Mass | 810.44017139 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 9 |
| 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]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/768a0750-82ad-11ee-bbc1-2d3d7f94d0e0.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]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6096 | 60.96% |
| Caco-2 | - | 0.8840 | 88.40% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8115 | 81.15% |
| OATP2B1 inhibitior | - | 0.8733 | 87.33% |
| OATP1B1 inhibitior | + | 0.8579 | 85.79% |
| OATP1B3 inhibitior | + | 0.8498 | 84.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6048 | 60.48% |
| BSEP inhibitior | - | 0.5771 | 57.71% |
| P-glycoprotein inhibitior | + | 0.7469 | 74.69% |
| P-glycoprotein substrate | - | 0.5984 | 59.84% |
| CYP3A4 substrate | + | 0.7258 | 72.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.9079 | 90.79% |
| CYP2C9 inhibition | - | 0.9014 | 90.14% |
| CYP2C19 inhibition | - | 0.9100 | 91.00% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | - | 0.8903 | 89.03% |
| CYP2C8 inhibition | + | 0.7377 | 73.77% |
| CYP inhibitory promiscuity | - | 0.9446 | 94.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9085 | 90.85% |
| Skin irritation | - | 0.5122 | 51.22% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7325 | 73.25% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7559 | 75.59% |
| skin sensitisation | - | 0.9225 | 92.25% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6436 | 64.36% |
| Acute Oral Toxicity (c) | III | 0.4375 | 43.75% |
| Estrogen receptor binding | + | 0.7597 | 75.97% |
| Androgen receptor binding | + | 0.7669 | 76.69% |
| Thyroid receptor binding | - | 0.6664 | 66.64% |
| Glucocorticoid receptor binding | + | 0.6242 | 62.42% |
| Aromatase binding | + | 0.6581 | 65.81% |
| PPAR gamma | + | 0.7359 | 73.59% |
| Honey bee toxicity | - | 0.6486 | 64.86% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9810 | 98.10% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.35% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.22% | 97.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 91.04% | 96.09% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 90.91% | 91.83% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.85% | 91.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.27% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.12% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.85% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.52% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.91% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.85% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.82% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.10% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.07% | 97.09% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.88% | 82.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.72% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.10% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.22% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.96% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.85% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.83% | 95.56% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 81.81% | 97.34% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.74% | 97.36% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.64% | 83.82% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.13% | 97.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.04% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.81% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.80% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.74% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.60% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.46% | 92.94% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.02% | 85.83% |
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 | 85246411 |
| LOTUS | LTS0176196 |
| wikiData | Q105112381 |