[(9R,10R,11R)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] 2-methylpropanoate
| Internal ID | 7e9bd216-868f-4262-92ab-32d063d64237 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(9R,10R,11R)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O8/c1-13(2)27(29)35-26-20-16(11-18(30-5)24(26)33-8)10-14(3)15(4)22(28)17-12-19(31-6)23(32-7)25(34-9)21(17)20/h11-15,22,28H,10H2,1-9H3/t14-,15-,22-/m1/s1 |
| InChI Key | XNJIOXMWQCHXAW-DOQJBMMISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O8 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(9R,10R,11R)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/07/tiegusanin-b.jpg "2D Structure of [(9R,10R,11R)-11-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.7382 | 73.82% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7393 | 73.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8978 | 89.78% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9274 | 92.74% |
| P-glycoprotein inhibitior | + | 0.7203 | 72.03% |
| P-glycoprotein substrate | - | 0.6931 | 69.31% |
| CYP3A4 substrate | + | 0.6034 | 60.34% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7351 | 73.51% |
| CYP3A4 inhibition | - | 0.8599 | 85.99% |
| CYP2C9 inhibition | - | 0.6915 | 69.15% |
| CYP2C19 inhibition | - | 0.8016 | 80.16% |
| CYP2D6 inhibition | - | 0.8245 | 82.45% |
| CYP1A2 inhibition | + | 0.8221 | 82.21% |
| CYP2C8 inhibition | - | 0.6343 | 63.43% |
| CYP inhibitory promiscuity | - | 0.8070 | 80.70% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8820 | 88.20% |
| Carcinogenicity (trinary) | Non-required | 0.5728 | 57.28% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8152 | 81.52% |
| Skin irritation | - | 0.7327 | 73.27% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5085 | 50.85% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9031 | 90.31% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8992 | 89.92% |
| Acute Oral Toxicity (c) | III | 0.4711 | 47.11% |
| Estrogen receptor binding | + | 0.8201 | 82.01% |
| Androgen receptor binding | + | 0.5773 | 57.73% |
| Thyroid receptor binding | + | 0.6594 | 65.94% |
| Glucocorticoid receptor binding | + | 0.8051 | 80.51% |
| Aromatase binding | - | 0.5688 | 56.88% |
| PPAR gamma | + | 0.7185 | 71.85% |
| Honey bee toxicity | - | 0.7119 | 71.19% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5096 | 50.96% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 98.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.32% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.34% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.17% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.99% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.95% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.63% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.60% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.55% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.79% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.65% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.61% | 89.50% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.28% | 96.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.20% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.00% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.00% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.79% | 97.21% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 81.57% | 96.86% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.50% | 95.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.81% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.10% | 91.07% |
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