Calycosidine
| Internal ID | ce460df4-100f-49f8-be27-e09481c19f4b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (11R)-5-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-21,22-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H38N6/c1-20-19-34-28-32-16-18-39(3)30(36-26-14-7-5-10-22(26)32)33(20,32)24-12-8-11-23(27(24)37-28)31-15-17-38(2)29(31)35-25-13-6-4-9-21(25)31/h4-14,20,28-30,34-37H,15-19H2,1-3H3/t20?,28?,29-,30-,31-,32?,33?/m1/s1 |
| InChI Key | HEOXUKMEWUFXHS-JNTVCXJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38N6 |
| Molecular Weight | 518.70 g/mol |
| Exact Mass | 518.31579524 g/mol |
| Topological Polar Surface Area (TPSA) | 54.60 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| 112262-96-1 |
| (-)-Calycosidine |
| DTXSID60920710 |
| 15,18-Dimethyl-1-(1-methyl-2,3,8,8a-tetrahydropyrrolo[2,3-b]indol-3a(1H)-yl)-5,6,11,12-tetrahydro-5,10b:11,4b-di(epiminoethano)dibenzo[c,h][2,6]naphthyridine |
| 5,10b:11,4b-Bis(iminoethano)dibenzo(c,h)(2,6)naphthyridine, 5,6,11,12-tetrahydro-13,18-dimethyl-1-((3aR,8aR)-2,3,8,8a-tetrahydro-1-methylpyrrolo(2,3-b)indol-3a(1H)-yl)-, (4bR,5R,10bS,11S)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.7045 | 70.45% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.3866 | 38.66% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9073 | 90.73% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5529 | 55.29% |
| BSEP inhibitior | + | 0.9663 | 96.63% |
| P-glycoprotein inhibitior | + | 0.8822 | 88.22% |
| P-glycoprotein substrate | + | 0.7526 | 75.26% |
| CYP3A4 substrate | + | 0.6413 | 64.13% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.6617 | 66.17% |
| CYP3A4 inhibition | - | 0.8302 | 83.02% |
| CYP2C9 inhibition | - | 0.8904 | 89.04% |
| CYP2C19 inhibition | - | 0.8193 | 81.93% |
| CYP2D6 inhibition | - | 0.8018 | 80.18% |
| CYP1A2 inhibition | - | 0.6657 | 66.57% |
| CYP2C8 inhibition | - | 0.6972 | 69.72% |
| CYP inhibitory promiscuity | - | 0.7938 | 79.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6609 | 66.09% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9762 | 97.62% |
| Skin irritation | - | 0.7497 | 74.97% |
| Skin corrosion | - | 0.8755 | 87.55% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9578 | 95.78% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5270 | 52.70% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4539 | 45.39% |
| Acute Oral Toxicity (c) | III | 0.4853 | 48.53% |
| Estrogen receptor binding | + | 0.7913 | 79.13% |
| Androgen receptor binding | + | 0.7748 | 77.48% |
| Thyroid receptor binding | + | 0.6794 | 67.94% |
| Glucocorticoid receptor binding | + | 0.7082 | 70.82% |
| Aromatase binding | + | 0.6707 | 67.07% |
| PPAR gamma | + | 0.7794 | 77.94% |
| Honey bee toxicity | - | 0.8818 | 88.18% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8404 | 84.04% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL238 | Q01959 | Dopamine transporter | 94.98% | 95.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.04% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.87% | 85.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.90% | 95.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 86.79% | 85.83% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.63% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.55% | 93.67% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.53% | 94.75% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.99% | 96.25% |
| CHEMBL5028 | O14672 | ADAM10 | 84.08% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.26% | 82.69% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.54% | 92.97% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 81.99% | 96.06% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.53% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.71% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 183431 |
| LOTUS | LTS0089747 |
| wikiData | Q82893391 |