[(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-5,14,14-trimethyl-6-[(1S)-1-[(1R,2S,4R,6R)-1,7,7-trimethyl-2-[(3R)-3-[(1R,5R,6R,9R,10S,15R,19S)-10,15,19-trihydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2,12-dien-6-yl]butyl]-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate
| Internal ID | dea85262-5d0d-436d-8d89-76cc6b2b453f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-5,14,14-trimethyl-6-[(1S)-1-[(1R,2S,4R,6R)-1,7,7-trimethyl-2-[(3R)-3-[(1R,5R,6R,9R,10S,15R,19S)-10,15,19-trihydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2,12-dien-6-yl]butyl]-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H88O13S/c1-31(35-15-16-42-52(35,10)22-19-43-55-28-45(60)57(62,68-30-55)48(3,4)41(55)20-23-56(42,43)61)12-17-46-53(11)26-33(50(7,8)71-53)24-39(69-46)32(2)36-13-14-37-34-25-40(70-72(64,65)66)47-49(5,6)58(63)44(59)27-54(47,29-67-58)38(34)18-21-51(36,37)9/h19-20,31-33,35-37,39-40,42,44-47,59-63H,12-18,21-30H2,1-11H3,(H,64,65,66)/t31-,32+,33-,35-,36-,37+,39-,40+,42-,44+,45+,46+,47?,51-,52-,53-,54+,55-,56+,57+,58+/m1/s1 |
| InChI Key | RNVDKTBKZQPHAA-OTNVVNFRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C58H88O13S |
| Molecular Weight | 1025.40 g/mol |
| Exact Mass | 1024.59456403 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 8.52 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-5,14,14-trimethyl-6-[(1S)-1-[(1R,2S,4R,6R)-1,7,7-trimethyl-2-[(3R)-3-[(1R,5R,6R,9R,10S,15R,19S)-10,15,19-trihydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2,12-dien-6-yl]butyl]-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/6ac01070-83f4-11ee-a8d8-c72bc4c9574e.jpg "2D Structure of [(1R,5R,6R,9R,12S,15R,19S)-15,19-dihydroxy-5,14,14-trimethyl-6-[(1S)-1-[(1R,2S,4R,6R)-1,7,7-trimethyl-2-[(3R)-3-[(1R,5R,6R,9R,10S,15R,19S)-10,15,19-trihydroxy-5,14,14-trimethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadeca-2,12-dien-6-yl]butyl]-3,8-dioxabicyclo[4.2.1]nonan-4-yl]ethyl]-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadec-2(10)-en-12-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8955 | 89.55% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5452 | 54.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8147 | 81.47% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9485 | 94.85% |
| P-glycoprotein inhibitior | + | 0.7489 | 74.89% |
| P-glycoprotein substrate | + | 0.8093 | 80.93% |
| CYP3A4 substrate | + | 0.7533 | 75.33% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8359 | 83.59% |
| CYP3A4 inhibition | - | 0.7853 | 78.53% |
| CYP2C9 inhibition | - | 0.7374 | 73.74% |
| CYP2C19 inhibition | - | 0.7013 | 70.13% |
| CYP2D6 inhibition | - | 0.8649 | 86.49% |
| CYP1A2 inhibition | - | 0.7306 | 73.06% |
| CYP2C8 inhibition | + | 0.8020 | 80.20% |
| CYP inhibitory promiscuity | - | 0.8329 | 83.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.5394 | 53.94% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.8997 | 89.97% |
| Skin irritation | - | 0.7453 | 74.53% |
| Skin corrosion | - | 0.9034 | 90.34% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4262 | 42.62% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5747 | 57.47% |
| skin sensitisation | - | 0.8357 | 83.57% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6320 | 63.20% |
| Acute Oral Toxicity (c) | III | 0.5822 | 58.22% |
| Estrogen receptor binding | + | 0.7191 | 71.91% |
| Androgen receptor binding | + | 0.7788 | 77.88% |
| Thyroid receptor binding | + | 0.6448 | 64.48% |
| Glucocorticoid receptor binding | + | 0.7466 | 74.66% |
| Aromatase binding | + | 0.6507 | 65.07% |
| PPAR gamma | + | 0.7730 | 77.30% |
| Honey bee toxicity | - | 0.6111 | 61.11% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.51% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.50% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.04% | 85.31% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.36% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.28% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.55% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.78% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.41% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.10% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.89% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.25% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.16% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.91% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 86.26% | 93.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.34% | 98.05% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.93% | 97.28% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.41% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.36% | 94.66% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.36% | 97.79% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.90% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.11% | 95.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.09% | 99.18% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.54% | 92.88% |
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 | 101042755 |
| LOTUS | LTS0059716 |
| wikiData | Q105241856 |