Armellide B
| Internal ID | 8f409957-8cfb-4eb0-bfd8-7f6d5a2df2eb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins |
| IUPAC Name | [(2R,2aS,4aR,7R,7aS,7bR)-2,2a,4a,7-tetrahydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-3-yl]methyl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H31ClO8/c1-11-16(13(26)6-14(32-5)17(11)25)20(29)33-9-12-7-23(30)10-21(2,3)19(28)18(23)22(4)8-15(27)24(12,22)31/h6-7,15,18-19,26-28,30-31H,8-10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1 |
| InChI Key | RFGVTAUBLVGNQH-IQEKTTGQSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H31ClO8 |
| Molecular Weight | 482.90 g/mol |
| Exact Mass | 482.1707456 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| CHEMBL1762769 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | - | 0.6704 | 67.04% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7860 | 78.60% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.8762 | 87.62% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9251 | 92.51% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.5308 | 53.08% |
| CYP3A4 substrate | + | 0.6953 | 69.53% |
| CYP2C9 substrate | + | 0.5965 | 59.65% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.8481 | 84.81% |
| CYP2C9 inhibition | - | 0.6484 | 64.84% |
| CYP2C19 inhibition | - | 0.7015 | 70.15% |
| CYP2D6 inhibition | - | 0.8760 | 87.60% |
| CYP1A2 inhibition | - | 0.5452 | 54.52% |
| CYP2C8 inhibition | + | 0.8267 | 82.67% |
| CYP inhibitory promiscuity | - | 0.6747 | 67.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9049 | 90.49% |
| Carcinogenicity (trinary) | Non-required | 0.5625 | 56.25% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9026 | 90.26% |
| Skin irritation | - | 0.7062 | 70.62% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6749 | 67.49% |
| Micronuclear | - | 0.7141 | 71.41% |
| Hepatotoxicity | + | 0.5170 | 51.70% |
| skin sensitisation | - | 0.7674 | 76.74% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8259 | 82.59% |
| Acute Oral Toxicity (c) | III | 0.5675 | 56.75% |
| Estrogen receptor binding | + | 0.8492 | 84.92% |
| Androgen receptor binding | + | 0.7380 | 73.80% |
| Thyroid receptor binding | + | 0.6922 | 69.22% |
| Glucocorticoid receptor binding | + | 0.7167 | 71.67% |
| Aromatase binding | + | 0.7732 | 77.32% |
| PPAR gamma | + | 0.6786 | 67.86% |
| Honey bee toxicity | - | 0.8277 | 82.77% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9975 | 99.75% |
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 | 98.64% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 97.71% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.26% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.23% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.05% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.39% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.06% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.32% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 86.61% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.58% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.18% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.66% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.62% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.94% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.73% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.32% | 95.89% |
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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| PubChem | 54582055 |
| LOTUS | LTS0041199 |
| wikiData | Q105235405 |