(-)-(7'R,8'S)-erythro-carolignan X
| Internal ID | a7d05862-38e6-47b8-96fc-5c095d95386a |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | [(2S,3R)-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl]-2-methoxyphenoxy]propyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H40O12/c1-46-33-21-27(8-15-30(33)41)11-19-37(43)49-20-4-5-26-9-17-32(35(22-26)48-3)51-36(39(45)28-12-16-31(42)34(23-28)47-2)24-50-38(44)18-10-25-6-13-29(40)14-7-25/h6-19,21-23,36,39-42,45H,4-5,20,24H2,1-3H3/b18-10+,19-11+/t36-,39+/m0/s1 |
| InChI Key | ZLYDRQZJTMLSQL-NZPBQFBHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H40O12 |
| Molecular Weight | 700.70 g/mol |
| Exact Mass | 700.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 17 |
| RefChem:934628 |
| GlyTouCan:G51249IO |
| G51249IO |
| ((2S,3R)-3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(4-(3-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxypropyl)-2-methoxyphenoxy)propyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| CHEBI:70667 |
| Q27138999 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9510 | 95.10% |
| Caco-2 | - | 0.8566 | 85.66% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8800 | 88.00% |
| OATP2B1 inhibitior | + | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.8578 | 85.78% |
| OATP1B3 inhibitior | + | 0.8850 | 88.50% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9893 | 98.93% |
| P-glycoprotein inhibitior | + | 0.8472 | 84.72% |
| P-glycoprotein substrate | + | 0.6837 | 68.37% |
| CYP3A4 substrate | + | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8072 | 80.72% |
| CYP3A4 inhibition | - | 0.7839 | 78.39% |
| CYP2C9 inhibition | + | 0.5959 | 59.59% |
| CYP2C19 inhibition | - | 0.6338 | 63.38% |
| CYP2D6 inhibition | - | 0.8942 | 89.42% |
| CYP1A2 inhibition | + | 0.6476 | 64.76% |
| CYP2C8 inhibition | + | 0.8744 | 87.44% |
| CYP inhibitory promiscuity | - | 0.8204 | 82.04% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7924 | 79.24% |
| Carcinogenicity (trinary) | Non-required | 0.7007 | 70.07% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9184 | 91.84% |
| Skin irritation | - | 0.9099 | 90.99% |
| Skin corrosion | - | 0.9722 | 97.22% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8555 | 85.55% |
| Micronuclear | - | 0.6467 | 64.67% |
| Hepatotoxicity | - | 0.7321 | 73.21% |
| skin sensitisation | - | 0.8617 | 86.17% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9169 | 91.69% |
| Acute Oral Toxicity (c) | III | 0.7741 | 77.41% |
| Estrogen receptor binding | + | 0.8347 | 83.47% |
| Androgen receptor binding | + | 0.8233 | 82.33% |
| Thyroid receptor binding | + | 0.6512 | 65.12% |
| Glucocorticoid receptor binding | + | 0.7631 | 76.31% |
| Aromatase binding | - | 0.5069 | 50.69% |
| PPAR gamma | + | 0.7252 | 72.52% |
| Honey bee toxicity | - | 0.8075 | 80.75% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9721 | 97.21% |
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 | 99.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.00% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.60% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.69% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.99% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 94.43% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.90% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.14% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.52% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.49% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.43% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.56% | 91.11% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.49% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.15% | 95.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.97% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.19% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.93% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.89% | 90.20% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.83% | 89.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.82% | 100.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.94% | 89.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.05% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.41% | 85.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.56% | 97.21% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.54% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.11% | 96.95% |
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