Vineomycin F
| Internal ID | dfb8b52e-dfe6-4326-a65b-23af28e436b3 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (3R)-4-[6-[(2S,3R,4aR,5R,7R,8aR)-3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H32O14/c1-12-29-19(44-20(9-21(33)34)30(45-29)43-13(2)32)8-18(42-12)15-6-7-17-24(26(15)38)28(40)16-5-4-14(25(37)23(16)27(17)39)10-31(3,41)11-22(35)36/h4-7,12,18-20,29-30,37-38,41H,8-11H2,1-3H3,(H,33,34)(H,35,36)/t12-,18-,19-,20+,29-,30+,31-/m1/s1 |
| InChI Key | NLESMJMJAGYDOC-IIVWSVSJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H32O14 |
| Molecular Weight | 628.60 g/mol |
| Exact Mass | 628.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| (3R)-4-[6-[(2S,3R,4aR,5R,7R,8aR)-3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid |
| (3R)-4-(6-((2S,3R,4ar,5R,7R,8ar)-3-(acetyloxy)-2-(carboxymethyl)-5-methyl-hexahydro-2H-pyrano(3,4-b)(1,4)dioxin-7-yl)-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-hydroxy-3-methylbutanoate |
| (3R)-4-(6-((2S,3R,4aR,5R,7R,8aR)-3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano(3,4-b)(1,4)dioxin-7-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-hydroxy-3-methylbutanoic acid |
| (3R)-4-{6-[(2S,3R,4ar,5R,7R,8ar)-3-(acetyloxy)-2-(carboxymethyl)-5-methyl-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}-3-hydroxy-3-methylbutanoate |
| RefChem:194282 |
| CHEBI:208081 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7972 | 79.72% |
| Caco-2 | - | 0.8650 | 86.50% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6051 | 60.51% |
| OATP2B1 inhibitior | + | 0.5632 | 56.32% |
| OATP1B1 inhibitior | + | 0.8351 | 83.51% |
| OATP1B3 inhibitior | - | 0.2306 | 23.06% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9519 | 95.19% |
| P-glycoprotein inhibitior | + | 0.7485 | 74.85% |
| P-glycoprotein substrate | + | 0.5668 | 56.68% |
| CYP3A4 substrate | + | 0.6919 | 69.19% |
| CYP2C9 substrate | + | 0.6116 | 61.16% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| CYP3A4 inhibition | - | 0.8689 | 86.89% |
| CYP2C9 inhibition | - | 0.8838 | 88.38% |
| CYP2C19 inhibition | - | 0.9390 | 93.90% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.8557 | 85.57% |
| CYP2C8 inhibition | + | 0.6014 | 60.14% |
| CYP inhibitory promiscuity | - | 0.9005 | 90.05% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5992 | 59.92% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9171 | 91.71% |
| Skin irritation | - | 0.7865 | 78.65% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3774 | 37.74% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5482 | 54.82% |
| skin sensitisation | - | 0.9092 | 90.92% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6446 | 64.46% |
| Acute Oral Toxicity (c) | I | 0.5006 | 50.06% |
| Estrogen receptor binding | + | 0.8441 | 84.41% |
| Androgen receptor binding | + | 0.6726 | 67.26% |
| Thyroid receptor binding | + | 0.5198 | 51.98% |
| Glucocorticoid receptor binding | + | 0.7802 | 78.02% |
| Aromatase binding | + | 0.7083 | 70.83% |
| PPAR gamma | + | 0.6937 | 69.37% |
| Honey bee toxicity | - | 0.7387 | 73.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 | 99.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.73% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.39% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.17% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.31% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.42% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 87.76% | 92.68% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.30% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.26% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.99% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.51% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.10% | 99.15% |
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 | 146682935 |
| LOTUS | LTS0246225 |
| wikiData | Q105181301 |