CID 78384715
| Internal ID | 319af548-006b-4892-bfa7-e89faf4d1076 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-[6-(2-carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O6/c1-18(8-7-9-19(2)26(33)34)22-14-15-30(6)24-12-10-21(20(3)27(35)36)23(11-13-25(31)32)28(24,4)16-17-29(22,30)5/h9,18,22-24H,7-8,10-17H2,1-6H3,(H,31,32)(H,33,34)(H,35,36) |
| InChI Key | MLKGNOBMWJPGDM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O6 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| 3,4-Secocucurbita-4,24-diene-3,26,29-trioic acid |
| CID 78384715 |
| (E,6S)-6-[(3S,3aS,5aR,6R,7Z,9aS,9bR)-6-(2-carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid |
| 6-[6-(2-carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9867 | 98.67% |
| Caco-2 | - | 0.6450 | 64.50% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7301 | 73.01% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.7739 | 77.39% |
| OATP1B3 inhibitior | + | 0.8293 | 82.93% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6053 | 60.53% |
| BSEP inhibitior | + | 0.7743 | 77.43% |
| P-glycoprotein inhibitior | + | 0.6477 | 64.77% |
| P-glycoprotein substrate | - | 0.5926 | 59.26% |
| CYP3A4 substrate | + | 0.6520 | 65.20% |
| CYP2C9 substrate | - | 0.7829 | 78.29% |
| CYP2D6 substrate | - | 0.9180 | 91.80% |
| CYP3A4 inhibition | - | 0.8000 | 80.00% |
| CYP2C9 inhibition | - | 0.9465 | 94.65% |
| CYP2C19 inhibition | - | 0.9556 | 95.56% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.8972 | 89.72% |
| CYP2C8 inhibition | - | 0.5771 | 57.71% |
| CYP inhibitory promiscuity | - | 0.8860 | 88.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6809 | 68.09% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9256 | 92.56% |
| Skin irritation | + | 0.5257 | 52.57% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6584 | 65.84% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5673 | 56.73% |
| skin sensitisation | + | 0.5497 | 54.97% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7743 | 77.43% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9368 | 93.68% |
| Acute Oral Toxicity (c) | III | 0.6195 | 61.95% |
| Estrogen receptor binding | + | 0.8224 | 82.24% |
| Androgen receptor binding | + | 0.7892 | 78.92% |
| Thyroid receptor binding | + | 0.6042 | 60.42% |
| Glucocorticoid receptor binding | + | 0.7943 | 79.43% |
| Aromatase binding | + | 0.7480 | 74.80% |
| PPAR gamma | + | 0.6778 | 67.78% |
| Honey bee toxicity | - | 0.8221 | 82.21% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.63% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.26% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.48% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.63% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.17% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.98% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.57% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.74% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.70% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.58% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.13% | 93.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.11% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.59% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.57% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.08% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.34% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.75% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.57% | 96.38% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.09% | 98.33% |
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 | 78384715 |
| LOTUS | LTS0088894 |
| wikiData | Q104171800 |