Platensimycin B2
| Internal ID | 0be823c3-079a-4f05-b9f5-e34e82e35c2f |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines |
| IUPAC Name | 3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-N-(7-hydroxy-2,4-dioxo-1,3-benzoxazin-8-yl)propanamide |
| SMILES (Canonical) | CC12CC34CC1CC(C3C(C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC6=C5OC(=O)NC6=O)O)O2 |
| SMILES (Isomeric) | C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC6=C5OC(=O)NC6=O)O)O2 |
| InChI | InChI=1S/C25H26N2O7/c1-23(16(29)5-8-25-10-12-9-15(20(23)25)34-24(12,2)11-25)7-6-17(30)26-18-14(28)4-3-13-19(18)33-22(32)27-21(13)31/h3-5,8,12,15,20,28H,6-7,9-11H2,1-2H3,(H,26,30)(H,27,31,32)/t12-,15+,20+,23-,24+,25+/m1/s1 |
| InChI Key | QPYJCWMWYJIYBV-YURBTCIXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H26N2O7 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.17400117 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEBI:68244 |
| DTXSID901099112 |
| Q27136736 |
| (1S,3S,4S,5aS,9S,9aR)-N-(3,4-Dihydro-7-hydroxy-2,4-dioxo-2H-1,3-benzoxazin-8-yl)-1,4,5,8,9,9a-hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-propanamide |
| 1100821-43-9 |
| 3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]-N-(7-hydroxy-2,4-dioxo-3,4-dihydro-2H-1,3-benzoxazin-8-yl)propanamide |
| 3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]-N-(7-hydroxy-2,4-dioxo-1,3-benzoxazin-8-yl)propanamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9613 | 96.13% |
| Caco-2 | - | 0.8223 | 82.23% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6689 | 66.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8209 | 82.09% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.7073 | 70.73% |
| P-glycoprotein inhibitior | + | 0.6694 | 66.94% |
| P-glycoprotein substrate | + | 0.7252 | 72.52% |
| CYP3A4 substrate | + | 0.6910 | 69.10% |
| CYP2C9 substrate | - | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.8602 | 86.02% |
| CYP3A4 inhibition | - | 0.6084 | 60.84% |
| CYP2C9 inhibition | - | 0.8299 | 82.99% |
| CYP2C19 inhibition | - | 0.7533 | 75.33% |
| CYP2D6 inhibition | - | 0.8941 | 89.41% |
| CYP1A2 inhibition | - | 0.8117 | 81.17% |
| CYP2C8 inhibition | + | 0.6487 | 64.87% |
| CYP inhibitory promiscuity | - | 0.8035 | 80.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5318 | 53.18% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7815 | 78.15% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5158 | 51.58% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5694 | 56.94% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.9158 | 91.58% |
| Acute Oral Toxicity (c) | III | 0.5679 | 56.79% |
| Estrogen receptor binding | + | 0.8036 | 80.36% |
| Androgen receptor binding | + | 0.7183 | 71.83% |
| Thyroid receptor binding | + | 0.6563 | 65.63% |
| Glucocorticoid receptor binding | + | 0.7800 | 78.00% |
| Aromatase binding | + | 0.7501 | 75.01% |
| PPAR gamma | + | 0.6679 | 66.79% |
| Honey bee toxicity | - | 0.8163 | 81.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 99.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.24% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.21% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.21% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.45% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 91.86% | 91.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.32% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.63% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.38% | 97.28% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.28% | 95.83% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.27% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.01% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.94% | 91.19% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.32% | 96.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.05% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25111665 |
| LOTUS | LTS0174712 |
| wikiData | Q27136736 |