Maoxianamide B
| Internal ID | 1548ad3e-aeb1-44ef-a0c5-528a1c657251 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (3E,7E)-N-(3,4-dihydroxybutyl)-2,6,9-trihydroxy-4,8-dimethylundeca-3,7-dienamide |
| SMILES (Canonical) | CCC(C(=CC(CC(=CC(C(=O)NCCC(CO)O)O)C)O)C)O |
| SMILES (Isomeric) | CCC(/C(=C/C(C/C(=C/C(C(=O)NCCC(CO)O)O)/C)O)/C)O |
| InChI | InChI=1S/C17H31NO6/c1-4-15(22)12(3)9-14(21)7-11(2)8-16(23)17(24)18-6-5-13(20)10-19/h8-9,13-16,19-23H,4-7,10H2,1-3H3,(H,18,24)/b11-8+,12-9+ |
| InChI Key | AQINPXOVNPWDNW-HZOWPXDZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H31NO6 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7658 | 76.58% |
| Caco-2 | - | 0.7841 | 78.41% |
| Blood Brain Barrier | + | 0.5649 | 56.49% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7079 | 70.79% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9854 | 98.54% |
| OCT2 inhibitior | - | 0.8541 | 85.41% |
| BSEP inhibitior | - | 0.4716 | 47.16% |
| P-glycoprotein inhibitior | - | 0.8563 | 85.63% |
| P-glycoprotein substrate | + | 0.5728 | 57.28% |
| CYP3A4 substrate | + | 0.5435 | 54.35% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8439 | 84.39% |
| CYP3A4 inhibition | - | 0.8857 | 88.57% |
| CYP2C9 inhibition | - | 0.8323 | 83.23% |
| CYP2C19 inhibition | - | 0.8627 | 86.27% |
| CYP2D6 inhibition | - | 0.8212 | 82.12% |
| CYP1A2 inhibition | - | 0.6550 | 65.50% |
| CYP2C8 inhibition | - | 0.9043 | 90.43% |
| CYP inhibitory promiscuity | - | 0.8257 | 82.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9741 | 97.41% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.8115 | 81.15% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7019 | 70.19% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5041 | 50.41% |
| skin sensitisation | - | 0.8597 | 85.97% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4544 | 45.44% |
| Acute Oral Toxicity (c) | III | 0.6561 | 65.61% |
| Estrogen receptor binding | + | 0.5585 | 55.85% |
| Androgen receptor binding | - | 0.7411 | 74.11% |
| Thyroid receptor binding | + | 0.5811 | 58.11% |
| Glucocorticoid receptor binding | + | 0.6289 | 62.89% |
| Aromatase binding | - | 0.5079 | 50.79% |
| PPAR gamma | - | 0.5786 | 57.86% |
| Honey bee toxicity | - | 0.8749 | 87.49% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.6977 | 69.77% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.03% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.57% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.13% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.78% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.70% | 85.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.35% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.79% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.17% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.85% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.32% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.18% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.85% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.40% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.36% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.04% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.00% | 97.21% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.60% | 97.06% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.10% | 95.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.06% | 97.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.04% | 94.00% |
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 | 132543897 |
| LOTUS | LTS0252478 |
| wikiData | Q104916855 |