2,8-Dichlororugulovasine B
| Internal ID | bda2ce0f-585a-4124-b0e9-ae4971e57f03 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (4S,5S)-2,8-dichloro-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one |
| SMILES (Canonical) | CC1=CC2(C(CC3=C(NC4=C(C=CC2=C34)Cl)Cl)NC)OC1=O |
| SMILES (Isomeric) | CC1=C[C@]2([C@H](CC3=C(NC4=C(C=CC2=C34)Cl)Cl)NC)OC1=O |
| InChI | InChI=1S/C16H14Cl2N2O2/c1-7-6-16(22-15(7)21)9-3-4-10(17)13-12(9)8(14(18)20-13)5-11(16)19-2/h3-4,6,11,19-20H,5H2,1-2H3/t11-,16-/m0/s1 |
| InChI Key | IENLABAWRVNXDR-ZBEGNZNMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H14Cl2N2O2 |
| Molecular Weight | 337.20 g/mol |
| Exact Mass | 336.0432331 g/mol |
| Topological Polar Surface Area (TPSA) | 54.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5143 | 51.43% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5474 | 54.74% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9072 | 90.72% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4756 | 47.56% |
| P-glycoprotein inhibitior | - | 0.9289 | 92.89% |
| P-glycoprotein substrate | - | 0.6167 | 61.67% |
| CYP3A4 substrate | + | 0.6465 | 64.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7634 | 76.34% |
| CYP3A4 inhibition | - | 0.5470 | 54.70% |
| CYP2C9 inhibition | + | 0.5481 | 54.81% |
| CYP2C19 inhibition | + | 0.6353 | 63.53% |
| CYP2D6 inhibition | - | 0.7363 | 73.63% |
| CYP1A2 inhibition | + | 0.5928 | 59.28% |
| CYP2C8 inhibition | + | 0.6545 | 65.45% |
| CYP inhibitory promiscuity | + | 0.9312 | 93.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4340 | 43.40% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9682 | 96.82% |
| Skin irritation | - | 0.7630 | 76.30% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | + | 0.5136 | 51.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7764 | 77.64% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8150 | 81.50% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5581 | 55.81% |
| Acute Oral Toxicity (c) | III | 0.4732 | 47.32% |
| Estrogen receptor binding | + | 0.9358 | 93.58% |
| Androgen receptor binding | + | 0.6470 | 64.70% |
| Thyroid receptor binding | + | 0.7602 | 76.02% |
| Glucocorticoid receptor binding | + | 0.8180 | 81.80% |
| Aromatase binding | + | 0.7156 | 71.56% |
| PPAR gamma | + | 0.8079 | 80.79% |
| Honey bee toxicity | - | 0.8432 | 84.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 | 97.95% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.82% | 94.80% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.19% | 98.59% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 94.13% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.90% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.57% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.83% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.71% | 94.73% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.53% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.49% | 97.79% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 90.38% | 85.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.04% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.26% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.49% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.42% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.52% | 97.25% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.40% | 96.39% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.87% | 85.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.47% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.35% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.14% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.99% | 93.03% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.38% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.14% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122203768 |
| LOTUS | LTS0238292 |
| wikiData | Q105111875 |