Maytansinol-9-methyl ether-3-3'-methylbutyrate
| Internal ID | 350ea520-042d-48b1-abfe-c47858da5b66 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-12,20,21-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H47ClN2O9/c1-19(2)13-29(39)45-27-17-28(38)37(6)23-15-22(16-24(41-7)30(23)35)14-20(3)11-10-12-26(42-8)34(43-9)18-25(44-32(40)36-34)21(4)31-33(27,5)46-31/h10-12,15-16,19,21,25-27,31H,13-14,17-18H2,1-9H3,(H,36,40)/b12-10+,20-11+/t21-,25+,26-,27+,31+,33+,34+/m1/s1 |
| InChI Key | KUOYOPPRMATLNZ-AFGUKAAWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H47ClN2O9 |
| Molecular Weight | 663.20 g/mol |
| Exact Mass | 662.2970088 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9704 | 97.04% |
| Caco-2 | - | 0.7772 | 77.72% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.6513 | 65.13% |
| OATP2B1 inhibitior | + | 0.5781 | 57.81% |
| OATP1B1 inhibitior | + | 0.8187 | 81.87% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9951 | 99.51% |
| P-glycoprotein inhibitior | + | 0.8686 | 86.86% |
| P-glycoprotein substrate | + | 0.8047 | 80.47% |
| CYP3A4 substrate | + | 0.7299 | 72.99% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.7613 | 76.13% |
| CYP2C9 inhibition | - | 0.7905 | 79.05% |
| CYP2C19 inhibition | - | 0.6929 | 69.29% |
| CYP2D6 inhibition | - | 0.8958 | 89.58% |
| CYP1A2 inhibition | - | 0.7872 | 78.72% |
| CYP2C8 inhibition | + | 0.6542 | 65.42% |
| CYP inhibitory promiscuity | + | 0.5476 | 54.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Non-required | 0.4446 | 44.46% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9338 | 93.38% |
| Skin irritation | - | 0.7701 | 77.01% |
| Skin corrosion | - | 0.9178 | 91.78% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7563 | 75.63% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.8396 | 83.96% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7548 | 75.48% |
| Acute Oral Toxicity (c) | III | 0.5940 | 59.40% |
| Estrogen receptor binding | + | 0.7732 | 77.32% |
| Androgen receptor binding | + | 0.7596 | 75.96% |
| Thyroid receptor binding | + | 0.6307 | 63.07% |
| Glucocorticoid receptor binding | + | 0.8171 | 81.71% |
| Aromatase binding | + | 0.6919 | 69.19% |
| PPAR gamma | + | 0.7981 | 79.81% |
| Honey bee toxicity | - | 0.5931 | 59.31% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.41% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.51% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.82% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.42% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.71% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.77% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.40% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.51% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.71% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.52% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.49% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.14% | 89.50% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 86.04% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.03% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.35% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.09% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.96% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.66% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.89% | 83.82% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.50% | 96.90% |
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 | 139584140 |
| LOTUS | LTS0117540 |
| wikiData | Q77280088 |