Herbaceine
| Internal ID | 94abffbe-f89a-4402-ac7e-ad149359919b |
| Taxonomy | Alkaloids and derivatives > Yohimbine alkaloids |
| IUPAC Name | methyl 6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylate |
| SMILES (Canonical) | CC1C2CN3CCC4=C(C3CC2C(CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC |
| SMILES (Isomeric) | CC1C2CN3CCC4=C(C3CC2C(CO1)C(=O)OC)NC5=CC(=C(C=C45)OC)OC |
| InChI | InChI=1S/C23H30N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,12,14,16-17,19,24H,5-7,10-11H2,1-4H3 |
| InChI Key | IHJNYBLSZYDUNY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30N2O5 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.21547206 g/mol |
| Topological Polar Surface Area (TPSA) | 73.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Vincaherbinin |
| Vincaherbinine |
| Herbacein |
| IHJNYBLSZYDUNY-UHFFFAOYSA-N |
| Methyl 10,11-dimethoxy-19-methyloxayohimban-16-carboxylate # |
| Oxayohimban-16-carboxylic acid, 10,11-dimethoxy-19-methyl-, methyl ester, (16.beta.,19.alpha.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9472 | 94.72% |
| Caco-2 | + | 0.7970 | 79.70% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Lysosomes | 0.6247 | 62.47% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.7948 | 79.48% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5139 | 51.39% |
| BSEP inhibitior | + | 0.9315 | 93.15% |
| P-glycoprotein inhibitior | - | 0.4459 | 44.59% |
| P-glycoprotein substrate | + | 0.7947 | 79.47% |
| CYP3A4 substrate | + | 0.6667 | 66.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4131 | 41.31% |
| CYP3A4 inhibition | + | 0.5703 | 57.03% |
| CYP2C9 inhibition | - | 0.8402 | 84.02% |
| CYP2C19 inhibition | - | 0.8721 | 87.21% |
| CYP2D6 inhibition | - | 0.7552 | 75.52% |
| CYP1A2 inhibition | + | 0.6952 | 69.52% |
| CYP2C8 inhibition | - | 0.6050 | 60.50% |
| CYP inhibitory promiscuity | + | 0.5357 | 53.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6279 | 62.79% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9743 | 97.43% |
| Skin irritation | - | 0.7932 | 79.32% |
| Skin corrosion | - | 0.9533 | 95.33% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7520 | 75.20% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8918 | 89.18% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7975 | 79.75% |
| Acute Oral Toxicity (c) | II | 0.6271 | 62.71% |
| Estrogen receptor binding | + | 0.7274 | 72.74% |
| Androgen receptor binding | + | 0.7509 | 75.09% |
| Thyroid receptor binding | + | 0.6288 | 62.88% |
| Glucocorticoid receptor binding | + | 0.7920 | 79.20% |
| Aromatase binding | - | 0.5492 | 54.92% |
| PPAR gamma | - | 0.5236 | 52.36% |
| Honey bee toxicity | - | 0.7627 | 76.27% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5149 | 51.49% |
| Fish aquatic toxicity | + | 0.8853 | 88.53% |
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 | 98.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.40% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.12% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.20% | 98.75% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 89.89% | 95.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.60% | 95.56% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 87.75% | 90.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.71% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.01% | 85.14% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.02% | 97.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.77% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.14% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.04% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.75% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.75% | 98.59% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.09% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.72% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.25% | 89.50% |
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 | 634422 |
| LOTUS | LTS0236432 |
| wikiData | Q104252060 |