10-[3-[4-(5-Acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 26fc3517-5a81-4937-a60c-6840844f8109 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-[3-[4-(5-acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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/C50H78O18/c1-24-34(54)39(67-41-37(57)36(56)30(22-62-41)65-26(3)52)38(58)42(64-24)68-40-35(55)29(53)21-61-43(40)66-33-13-14-46(6)31(47(33,7)23-63-25(2)51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,53-58H,11-23H2,1-9H3,(H,59,60) |
| InChI Key | KGDDABFWPVKVPJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H78O18 |
| Molecular Weight | 967.10 g/mol |
| Exact Mass | 966.51881563 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 10-[3-[4-(5-Acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4a35c7c0-8666-11ee-a32b-83696a4f4244.jpg "2D Structure of 10-[3-[4-(5-Acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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 | + | 0.7979 | 79.79% |
| Caco-2 | - | 0.8761 | 87.61% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8771 | 87.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7306 | 73.06% |
| OATP1B3 inhibitior | - | 0.3399 | 33.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5526 | 55.26% |
| BSEP inhibitior | + | 0.9216 | 92.16% |
| P-glycoprotein inhibitior | + | 0.7547 | 75.47% |
| P-glycoprotein substrate | + | 0.5631 | 56.31% |
| CYP3A4 substrate | + | 0.7360 | 73.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8876 | 88.76% |
| CYP3A4 inhibition | - | 0.8893 | 88.93% |
| CYP2C9 inhibition | - | 0.8700 | 87.00% |
| CYP2C19 inhibition | - | 0.9168 | 91.68% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.9103 | 91.03% |
| CYP2C8 inhibition | + | 0.7566 | 75.66% |
| CYP inhibitory promiscuity | - | 0.9729 | 97.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6031 | 60.31% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9040 | 90.40% |
| Skin irritation | - | 0.5756 | 57.56% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6798 | 67.98% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8881 | 88.81% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7583 | 75.83% |
| Acute Oral Toxicity (c) | III | 0.7259 | 72.59% |
| Estrogen receptor binding | + | 0.7895 | 78.95% |
| Androgen receptor binding | + | 0.7330 | 73.30% |
| Thyroid receptor binding | - | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | + | 0.7375 | 73.75% |
| Aromatase binding | + | 0.6625 | 66.25% |
| PPAR gamma | + | 0.8093 | 80.93% |
| Honey bee toxicity | - | 0.7013 | 70.13% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5595 | 55.95% |
| Fish aquatic toxicity | + | 0.9769 | 97.69% |
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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.48% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.17% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.01% | 97.36% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 95.26% | 91.65% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.67% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.41% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.93% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.44% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.44% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.05% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 86.99% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.66% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.21% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.36% | 94.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.41% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.30% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.74% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.69% | 94.00% |
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 | 85360773 |
| LOTUS | LTS0141963 |
| wikiData | Q105140691 |