Bisabosqual C
| Internal ID | e21eeb09-17da-4ca0-9fb6-88057fd26d2a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | (7S,8R,11S,12S,13R)-11,13-dihydroxy-7,11-dimethyl-7-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,3-dicarbaldehyde |
| SMILES (Canonical) | CC(=CCCC1(C2CCC(C3C2(C4=C(O1)C=C(C(=C4O3)C=O)C=O)O)(C)O)C)C |
| SMILES (Isomeric) | CC(=CCC[C@]1([C@@H]2CC[C@]([C@H]3[C@@]2(C4=C(O1)C=C(C(=C4O3)C=O)C=O)O)(C)O)C)C |
| InChI | InChI=1S/C23H28O6/c1-13(2)6-5-8-22(4)17-7-9-21(3,26)20-23(17,27)18-16(29-22)10-14(11-24)15(12-25)19(18)28-20/h6,10-12,17,20,26-27H,5,7-9H2,1-4H3/t17-,20-,21-,22-,23+/m0/s1 |
| InChI Key | FGBBGDWEXFKAKY-DIMAQAOGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O6 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (7S,8R,11S,12S,13R)-11,13-dihydroxy-7,11-dimethyl-7-(4-methylpent-3-enyl)-6,15-dioxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14)-triene-2,3-dicarbaldehyde |
| (7S,8R,11S,12S,13R)-11,13-dihydroxy-7,11-dimethyl-7-(4-methylpent-3-enyl)-6,15-dioxatetracyclo(10.2.1.05,14.08,13)pentadeca-1,3,5(14)-triene-2,3-dicarbaldehyde |
| RefChem:120330 |
| SCHEMBL29711720 |
| CHEBI:222316 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7638 | 76.38% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6980 | 69.80% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8175 | 81.75% |
| OATP1B3 inhibitior | + | 0.8732 | 87.32% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7314 | 73.14% |
| BSEP inhibitior | + | 0.8497 | 84.97% |
| P-glycoprotein inhibitior | + | 0.5849 | 58.49% |
| P-glycoprotein substrate | - | 0.6509 | 65.09% |
| CYP3A4 substrate | + | 0.6505 | 65.05% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.7864 | 78.64% |
| CYP3A4 inhibition | - | 0.5904 | 59.04% |
| CYP2C9 inhibition | - | 0.7043 | 70.43% |
| CYP2C19 inhibition | - | 0.7527 | 75.27% |
| CYP2D6 inhibition | - | 0.8987 | 89.87% |
| CYP1A2 inhibition | - | 0.5587 | 55.87% |
| CYP2C8 inhibition | - | 0.5860 | 58.60% |
| CYP inhibitory promiscuity | - | 0.7156 | 71.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5434 | 54.34% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.8719 | 87.19% |
| Skin irritation | - | 0.5991 | 59.91% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6856 | 68.56% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5892 | 58.92% |
| skin sensitisation | - | 0.8157 | 81.57% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5989 | 59.89% |
| Acute Oral Toxicity (c) | I | 0.4623 | 46.23% |
| Estrogen receptor binding | + | 0.8053 | 80.53% |
| Androgen receptor binding | + | 0.6402 | 64.02% |
| Thyroid receptor binding | + | 0.6089 | 60.89% |
| Glucocorticoid receptor binding | + | 0.7640 | 76.40% |
| Aromatase binding | + | 0.5983 | 59.83% |
| PPAR gamma | + | 0.7619 | 76.19% |
| Honey bee toxicity | - | 0.8236 | 82.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.66% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 93.22% | 98.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.07% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.61% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.96% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.50% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.38% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.54% | 85.30% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.21% | 94.80% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.12% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10069579 |
| LOTUS | LTS0049864 |
| wikiData | Q77571194 |