14,19-Dihydroxy-6,16,27,31-tetramethyl-13,20-bis(prop-1-en-2-yl)-8,17,25-trioxaheptacyclo[16.12.1.17,10.123,26.02,16.04,6.027,29]tritriaconta-10(33),18(31),23(32)-triene-3,9,15,24,30-pentone
| Internal ID | 96b21cce-da58-4c12-b80f-8cf6759ef8d5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 14,19-dihydroxy-6,16,27,31-tetramethyl-13,20-bis(prop-1-en-2-yl)-8,17,25-trioxaheptacyclo[16.12.1.17,10.123,26.02,16.04,6.027,29]tritriaconta-10(33),18(31),23(32)-triene-3,9,15,24,30-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H48O10/c1-17(2)22-11-9-20-13-26(48-36(20)46)38(6)15-24(38)32(43)28-19(5)34(30(22)41)50-40(8)29(28)33(44)25-16-39(25,7)27-14-21(37(47)49-27)10-12-23(18(3)4)31(42)35(40)45/h13-14,22-31,41-42H,1,3,9-12,15-16H2,2,4-8H3 |
| InChI Key | NRSWSINQTHGHRP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H48O10 |
| Molecular Weight | 688.80 g/mol |
| Exact Mass | 688.32474772 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 14,19-Dihydroxy-6,16,27,31-tetramethyl-13,20-bis(prop-1-en-2-yl)-8,17,25-trioxaheptacyclo[16.12.1.17,10.123,26.02,16.04,6.027,29]tritriaconta-10(33),18(31),23(32)-triene-3,9,15,24,30-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/bd9e9970-85f2-11ee-b3f5-6795b830bf62.jpg "2D Structure of 14,19-Dihydroxy-6,16,27,31-tetramethyl-13,20-bis(prop-1-en-2-yl)-8,17,25-trioxaheptacyclo[16.12.1.17,10.123,26.02,16.04,6.027,29]tritriaconta-10(33),18(31),23(32)-triene-3,9,15,24,30-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9570 | 95.70% |
| Caco-2 | - | 0.8293 | 82.93% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7280 | 72.80% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8558 | 85.58% |
| OATP1B3 inhibitior | + | 0.8700 | 87.00% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7592 | 75.92% |
| BSEP inhibitior | + | 0.9232 | 92.32% |
| P-glycoprotein inhibitior | + | 0.7734 | 77.34% |
| P-glycoprotein substrate | - | 0.6002 | 60.02% |
| CYP3A4 substrate | + | 0.6756 | 67.56% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8934 | 89.34% |
| CYP3A4 inhibition | - | 0.6933 | 69.33% |
| CYP2C9 inhibition | - | 0.7704 | 77.04% |
| CYP2C19 inhibition | - | 0.8652 | 86.52% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5481 | 54.81% |
| CYP inhibitory promiscuity | - | 0.8750 | 87.50% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4231 | 42.31% |
| Eye corrosion | - | 0.9826 | 98.26% |
| Eye irritation | - | 0.9008 | 90.08% |
| Skin irritation | + | 0.5379 | 53.79% |
| Skin corrosion | - | 0.8156 | 81.56% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6432 | 64.32% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.7644 | 76.44% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5116 | 51.16% |
| Acute Oral Toxicity (c) | III | 0.4120 | 41.20% |
| Estrogen receptor binding | + | 0.7733 | 77.33% |
| Androgen receptor binding | + | 0.7530 | 75.30% |
| Thyroid receptor binding | + | 0.5353 | 53.53% |
| Glucocorticoid receptor binding | + | 0.7639 | 76.39% |
| Aromatase binding | + | 0.6916 | 69.16% |
| PPAR gamma | + | 0.7612 | 76.12% |
| Honey bee toxicity | - | 0.7083 | 70.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.41% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.88% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.31% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.88% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.41% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.79% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.70% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.55% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.04% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.94% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.52% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.33% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.87% | 93.04% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.12% | 96.61% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.05% | 93.40% |
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 | 73802211 |
| LOTUS | LTS0219400 |
| wikiData | Q105184793 |