Marlignan C
| Internal ID | 2d637601-9566-4ed5-8199-a5d10568e218 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (9S,10R)-5,14,15-trimethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-3,4,16-triol |
| SMILES (Canonical) | CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)O)O)O)OC |
| SMILES (Isomeric) | C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC)OC)O)O)O)OC |
| InChI | InChI=1S/C21H26O6/c1-10-6-12-8-14(25-3)18(22)19(23)16(12)17-13(7-11(10)2)9-15(26-4)21(27-5)20(17)24/h8-11,22-24H,6-7H2,1-5H3/t10-,11+/m0/s1 |
| InChI Key | BUDWOCFLSWUDFT-WDEREUQCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 88.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL1095516 |
| (6S,7R)-3,10,11-Trimethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene-1,2,12-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9763 | 97.63% |
| Caco-2 | + | 0.8779 | 87.79% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6620 | 66.20% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4674 | 46.74% |
| P-glycoprotein inhibitior | - | 0.6866 | 68.66% |
| P-glycoprotein substrate | - | 0.8084 | 80.84% |
| CYP3A4 substrate | + | 0.5084 | 50.84% |
| CYP2C9 substrate | + | 0.7791 | 77.91% |
| CYP2D6 substrate | + | 0.4631 | 46.31% |
| CYP3A4 inhibition | - | 0.7216 | 72.16% |
| CYP2C9 inhibition | - | 0.7832 | 78.32% |
| CYP2C19 inhibition | - | 0.6380 | 63.80% |
| CYP2D6 inhibition | - | 0.6526 | 65.26% |
| CYP1A2 inhibition | + | 0.9194 | 91.94% |
| CYP2C8 inhibition | + | 0.4944 | 49.44% |
| CYP inhibitory promiscuity | - | 0.7294 | 72.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.5303 | 53.03% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | + | 0.5288 | 52.88% |
| Skin irritation | - | 0.6916 | 69.16% |
| Skin corrosion | - | 0.9099 | 90.99% |
| Ames mutagenesis | - | 0.7291 | 72.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6596 | 65.96% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.8302 | 83.02% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8599 | 85.99% |
| Acute Oral Toxicity (c) | III | 0.5715 | 57.15% |
| Estrogen receptor binding | + | 0.7053 | 70.53% |
| Androgen receptor binding | - | 0.6286 | 62.86% |
| Thyroid receptor binding | + | 0.7355 | 73.55% |
| Glucocorticoid receptor binding | + | 0.8096 | 80.96% |
| Aromatase binding | + | 0.6758 | 67.58% |
| PPAR gamma | + | 0.6332 | 63.32% |
| Honey bee toxicity | - | 0.8876 | 88.76% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6851 | 68.51% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 97.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.54% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.05% | 92.94% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.40% | 95.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.95% | 92.68% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.79% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.65% | 95.56% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 83.02% | 89.32% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.07% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.33% | 90.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.56% | 94.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.54% | 95.89% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.18% | 91.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.09% | 91.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 46832247 |
| LOTUS | LTS0239716 |
| wikiData | Q104946041 |