Neoabyssomicin F
| Internal ID | fcac48aa-a217-4b1e-a43d-66d09740ad3c |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (1S,2S,3S,4S,5R,7S,10Z,14S,16S,18R)-4-[[(1S,2S,3S,4S,5R,7S,10Z,14S,16S,18R)-2,10-dihydroxy-1,7,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-en-4-yl]sulfanyl]-2,10-dihydroxy-1,7,16-trimethyl-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-ene-6,12-dione |
| SMILES (Canonical) | CC1CCC(=C2C(=O)OC34C25C(C1=O)C(C3C(C(O5)(C(C4)C)C)O)SC6C7C(C8(C(CC79C1(C6C(=O)C(CCC(=C1C(=O)O9)O)C)O8)C)C)O)O |
| SMILES (Isomeric) | C[C@@H]1C(=O)[C@H]2[C@]3\4O[C@@]5([C@H]([C@H]([C@@H]2S[C@@H]6[C@@H]7[C@]8\9O[C@@]2([C@H]([C@H]6[C@@]8(OC(=O)/C9=C(/CC[C@@H](C7=O)C)\O)C[C@@H]2C)O)C)[C@@]3(OC(=O)/C4=C(/CC1)\O)C[C@@H]5C)O)C |
| InChI | InChI=1S/C38H46O12S/c1-13-7-9-17(39)19-31(45)47-35-11-15(3)33(5)29(43)23(35)27(21(25(13)41)37(19,35)49-33)51-28-22-26(42)14(2)8-10-18(40)20-32(46)48-36-12-16(4)34(6,30(44)24(28)36)50-38(20,22)36/h13-16,21-24,27-30,39-40,43-44H,7-12H2,1-6H3/b19-17+,20-18+/t13-,14-,15-,16-,21+,22+,23-,24-,27+,28+,29-,30-,33-,34-,35-,36-,37-,38-/m0/s1 |
| InChI Key | COKOHIJJDUBFRH-PVCXGUDVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H46O12S |
| Molecular Weight | 726.80 g/mol |
| Exact Mass | 726.27099807 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| CHEMBL4212993 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9600 | 96.00% |
| Caco-2 | - | 0.8388 | 83.88% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6173 | 61.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8521 | 85.21% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6592 | 65.92% |
| BSEP inhibitior | + | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | + | 0.7481 | 74.81% |
| P-glycoprotein substrate | - | 0.5983 | 59.83% |
| CYP3A4 substrate | + | 0.6506 | 65.06% |
| CYP2C9 substrate | - | 0.8085 | 80.85% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.7557 | 75.57% |
| CYP2C9 inhibition | - | 0.8396 | 83.96% |
| CYP2C19 inhibition | - | 0.8039 | 80.39% |
| CYP2D6 inhibition | - | 0.9045 | 90.45% |
| CYP1A2 inhibition | - | 0.7936 | 79.36% |
| CYP2C8 inhibition | + | 0.5460 | 54.60% |
| CYP inhibitory promiscuity | - | 0.8958 | 89.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4482 | 44.82% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9004 | 90.04% |
| Skin irritation | - | 0.5430 | 54.30% |
| Skin corrosion | - | 0.8677 | 86.77% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5380 | 53.80% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5621 | 56.21% |
| skin sensitisation | - | 0.8139 | 81.39% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5720 | 57.20% |
| Acute Oral Toxicity (c) | III | 0.3791 | 37.91% |
| Estrogen receptor binding | + | 0.7475 | 74.75% |
| Androgen receptor binding | + | 0.7659 | 76.59% |
| Thyroid receptor binding | + | 0.5284 | 52.84% |
| Glucocorticoid receptor binding | + | 0.7135 | 71.35% |
| Aromatase binding | + | 0.7251 | 72.51% |
| PPAR gamma | + | 0.7353 | 73.53% |
| Honey bee toxicity | - | 0.8371 | 83.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 | 96.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.71% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.19% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.70% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.63% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.53% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.13% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.90% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.04% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.54% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.99% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.62% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590104 |
| LOTUS | LTS0220476 |
| wikiData | Q104967116 |