27-Nor-zyggomphic acid B
| Internal ID | 695d4030-597d-46c5-b780-668439adee88 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,3aR,4R,5S,7aS)-1,3,4,5,7-pentamethyl-5-[(1E,3E)-2-methyl-4-phenylbuta-1,3-dienyl]-3a,7a-dihydro-1H-indene-4-carboxylic acid |
| SMILES (Canonical) | CC1C=C(C2C1C(=CC(C2(C)C(=O)O)(C)C=C(C)C=CC3=CC=CC=C3)C)C |
| SMILES (Isomeric) | C[C@@H]1C=C([C@H]2[C@H]1C(=C[C@]([C@]2(C)C(=O)O)(C)/C=C(\C)/C=C/C3=CC=CC=C3)C)C |
| InChI | InChI=1S/C26H32O2/c1-17(12-13-21-10-8-7-9-11-21)15-25(5)16-20(4)22-18(2)14-19(3)23(22)26(25,6)24(27)28/h7-16,18,22-23H,1-6H3,(H,27,28)/b13-12+,17-15+/t18-,22-,23+,25+,26+/m1/s1 |
| InChI Key | USZQRGFOPCNWMR-UQCZAKNZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H32O2 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 27-NOR-ZYGGOMPHIC ACID B |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6886 | 68.86% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4579 | 45.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | - | 0.4809 | 48.09% |
| P-glycoprotein substrate | - | 0.5652 | 56.52% |
| CYP3A4 substrate | + | 0.5988 | 59.88% |
| CYP2C9 substrate | - | 0.6141 | 61.41% |
| CYP2D6 substrate | - | 0.8814 | 88.14% |
| CYP3A4 inhibition | - | 0.7048 | 70.48% |
| CYP2C9 inhibition | - | 0.7869 | 78.69% |
| CYP2C19 inhibition | - | 0.6686 | 66.86% |
| CYP2D6 inhibition | - | 0.8657 | 86.57% |
| CYP1A2 inhibition | - | 0.7473 | 74.73% |
| CYP2C8 inhibition | + | 0.6141 | 61.41% |
| CYP inhibitory promiscuity | - | 0.5286 | 52.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7013 | 70.13% |
| Carcinogenicity (trinary) | Non-required | 0.5039 | 50.39% |
| Eye corrosion | - | 0.9712 | 97.12% |
| Eye irritation | - | 0.8911 | 89.11% |
| Skin irritation | + | 0.5931 | 59.31% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8229 | 82.29% |
| Micronuclear | - | 0.7782 | 77.82% |
| Hepatotoxicity | - | 0.5402 | 54.02% |
| skin sensitisation | + | 0.7414 | 74.14% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6459 | 64.59% |
| Acute Oral Toxicity (c) | III | 0.6703 | 67.03% |
| Estrogen receptor binding | + | 0.8095 | 80.95% |
| Androgen receptor binding | - | 0.4888 | 48.88% |
| Thyroid receptor binding | + | 0.7399 | 73.99% |
| Glucocorticoid receptor binding | + | 0.5977 | 59.77% |
| Aromatase binding | + | 0.7100 | 71.00% |
| PPAR gamma | + | 0.5782 | 57.82% |
| Honey bee toxicity | - | 0.9200 | 92.00% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5251 | 52.51% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.78% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.21% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.43% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.45% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.47% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.08% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.97% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.79% | 94.75% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.13% | 85.30% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.31% | 92.51% |
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 | 46938443 |
| LOTUS | LTS0090753 |
| wikiData | Q105278624 |