3a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-hydroxy-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]chrysene-8-carboxylic acid
| Internal ID | ade934e2-b683-4dec-9170-81280d655686 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 3a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-hydroxy-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]chrysene-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H74O20/c1-19(2)20-9-14-47(16-15-44(4)21(27(20)47)7-8-24-43(3)12-11-26(49)46(6,41(59)60)25(43)10-13-45(24,44)5)42(61)67-39-33(55)29(51)28(50)23(64-39)18-62-38-35(57)31(53)36(22(17-48)63-38)65-40-34(56)30(52)32(54)37(58)66-40/h20-40,48-58H,1,7-18H2,2-6H3,(H,59,60) |
| InChI Key | BNHARCFEGDBUBX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H74O20 |
| Molecular Weight | 959.10 g/mol |
| Exact Mass | 958.47734475 g/mol |
| Topological Polar Surface Area (TPSA) | 332.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -0.98 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 3a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-hydroxy-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]chrysene-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/faf8e740-857f-11ee-8e9f-150e974ac69f.jpg "2D Structure of 3a-[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-9-hydroxy-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]chrysene-8-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6584 | 65.84% |
| Caco-2 | - | 0.8823 | 88.23% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7734 | 77.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8604 | 86.04% |
| OATP1B3 inhibitior | + | 0.8845 | 88.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6298 | 62.98% |
| BSEP inhibitior | + | 0.8602 | 86.02% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.5402 | 54.02% |
| CYP3A4 substrate | + | 0.7350 | 73.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| 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 | + | 0.7365 | 73.65% |
| 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 | - | 0.9057 | 90.57% |
| Skin irritation | + | 0.5458 | 54.58% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7751 | 77.51% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.8473 | 84.73% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8995 | 89.95% |
| Acute Oral Toxicity (c) | I | 0.4943 | 49.43% |
| Estrogen receptor binding | + | 0.8282 | 82.82% |
| Androgen receptor binding | + | 0.7624 | 76.24% |
| Thyroid receptor binding | - | 0.5152 | 51.52% |
| Glucocorticoid receptor binding | + | 0.7074 | 70.74% |
| Aromatase binding | + | 0.6398 | 63.98% |
| PPAR gamma | + | 0.7968 | 79.68% |
| Honey bee toxicity | - | 0.6274 | 62.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL233 | P35372 | Mu opioid receptor | 96.45% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.05% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 93.18% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.67% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.21% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.00% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.96% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.54% | 92.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.49% | 82.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.45% | 97.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.15% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.14% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.11% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.87% | 86.33% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 85.84% | 91.83% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.34% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.04% | 97.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.85% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.81% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.28% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.20% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.07% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.60% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.36% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.27% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.05% | 94.33% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.89% | 92.86% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.01% | 95.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.55% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.55% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.15% | 97.36% |
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 | 163019863 |
| LOTUS | LTS0157644 |
| wikiData | Q104938791 |