CID 476314
| Internal ID | 50dedc81-6ee3-4fd8-b79a-d0e208718918 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 9,11,23,25,35,37,49,51-octahydroxy-16,30,42-tris(hydroxymethyl)-3,6,15,22,29,32,41,44,48-nonamethyl-53,54,55,56-tetraoxo-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-4-carbaldehyde |
| SMILES (Canonical) | CC1CC23C(C=CC=C(C(C4C(OC5(C4=O)CC(C(=CC5(C=CC(C6C(OC7(C6=O)CC(C(=CC7(C=CC=C(C(C8C(OC9(C8=O)CC(C(=CC9(C=CC(C(C2=O)C(O3)O)O)C)C=O)C)O)O)C)C)CO)C)O)O)C)CO)C)O)O)C)C=C1CO |
| SMILES (Isomeric) | CC1CC23C(C=CC=C(C(C4C(OC5(C4=O)CC(C(=CC5(C=CC(C6C(OC7(C6=O)CC(C(=CC7(C=CC=C(C(C8C(OC9(C8=O)CC(C(=CC9(C=CC(C(C2=O)C(O3)O)O)C)C=O)C)O)O)C)C)CO)C)O)O)C)CO)C)O)O)C)C=C1CO |
| InChI | InChI=1S/C65H84O20/c1-32-12-10-14-42-20-38(28-66)34(3)21-62(42)51(74)45(55(78)82-62)43(70)15-18-60(8)26-40(30-68)37(6)24-65(60)54(77)48(58(81)85-65)50(73)33(2)13-11-17-59(7)25-39(29-67)35(4)22-63(59)52(75)46(56(79)83-63)44(71)16-19-61(9)27-41(31-69)36(5)23-64(61)53(76)47(49(32)72)57(80)84-64/h10-20,25-27,30,34-37,42-50,55-58,66-67,69-73,78-81H,21-24,28-29,31H2,1-9H3 |
| InChI Key | IFVBSECCTMNWNV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C65H84O20 |
| Molecular Weight | 1185.30 g/mol |
| Exact Mass | 1184.55559506 g/mol |
| Topological Polar Surface Area (TPSA) | 345.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8031 | 80.31% |
| Caco-2 | - | 0.8588 | 85.88% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7175 | 71.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7979 | 79.79% |
| OATP1B3 inhibitior | + | 0.9544 | 95.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9724 | 97.24% |
| P-glycoprotein inhibitior | + | 0.7454 | 74.54% |
| P-glycoprotein substrate | + | 0.6998 | 69.98% |
| CYP3A4 substrate | + | 0.7077 | 70.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.8377 | 83.77% |
| CYP2C9 inhibition | - | 0.9015 | 90.15% |
| CYP2C19 inhibition | - | 0.9082 | 90.82% |
| CYP2D6 inhibition | - | 0.9472 | 94.72% |
| CYP1A2 inhibition | - | 0.9137 | 91.37% |
| CYP2C8 inhibition | + | 0.6515 | 65.15% |
| CYP inhibitory promiscuity | - | 0.8307 | 83.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Danger | 0.5088 | 50.88% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.8977 | 89.77% |
| Skin irritation | - | 0.5716 | 57.16% |
| Skin corrosion | - | 0.9317 | 93.17% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7425 | 74.25% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7350 | 73.50% |
| Acute Oral Toxicity (c) | III | 0.6146 | 61.46% |
| Estrogen receptor binding | + | 0.7215 | 72.15% |
| Androgen receptor binding | + | 0.7596 | 75.96% |
| Thyroid receptor binding | + | 0.6903 | 69.03% |
| Glucocorticoid receptor binding | + | 0.7975 | 79.75% |
| Aromatase binding | + | 0.6363 | 63.63% |
| PPAR gamma | + | 0.8159 | 81.59% |
| Honey bee toxicity | - | 0.6907 | 69.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.76% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.95% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.22% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.87% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.78% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.92% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.92% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.65% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.71% | 96.90% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.61% | 91.38% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.53% | 98.46% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.18% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.66% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.37% | 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 | 476314 |
| LOTUS | LTS0028734 |
| wikiData | Q75055259 |