Colletomellein B
| Internal ID | 06fb4487-b67e-4403-ae5f-c4d3a95f25e0 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3S)-6,8-dihydroxy-3-(4-hydroxypentyl)-5,7-dimethyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1=C2CC(OC(=O)C2=C(C(=C1O)C)O)CCCC(C)O |
| SMILES (Isomeric) | CC1=C2C[C@@H](OC(=O)C2=C(C(=C1O)C)O)CCCC(C)O |
| InChI | InChI=1S/C16H22O5/c1-8(17)5-4-6-11-7-12-9(2)14(18)10(3)15(19)13(12)16(20)21-11/h8,11,17-19H,4-7H2,1-3H3/t8?,11-/m0/s1 |
| InChI Key | OHHXALPTLPRFKQ-LYNSQETBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H22O5 |
| Molecular Weight | 294.34 g/mol |
| Exact Mass | 294.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (3S)-6,8-dihydroxy-3-(4-hydroxypentyl)-5,7-dimethyl-3,4-dihydroisochromen-1-one |
| RefChem:127476 |
| CHEBI:210373 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9254 | 92.54% |
| Caco-2 | + | 0.5383 | 53.83% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6803 | 68.03% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.8529 | 85.29% |
| OATP1B3 inhibitior | + | 0.8587 | 85.87% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8830 | 88.30% |
| P-glycoprotein inhibitior | - | 0.8391 | 83.91% |
| P-glycoprotein substrate | - | 0.7676 | 76.76% |
| CYP3A4 substrate | + | 0.5612 | 56.12% |
| CYP2C9 substrate | - | 0.5505 | 55.05% |
| CYP2D6 substrate | - | 0.8253 | 82.53% |
| CYP3A4 inhibition | - | 0.5130 | 51.30% |
| CYP2C9 inhibition | - | 0.9160 | 91.60% |
| CYP2C19 inhibition | - | 0.8515 | 85.15% |
| CYP2D6 inhibition | - | 0.9144 | 91.44% |
| CYP1A2 inhibition | + | 0.5663 | 56.63% |
| CYP2C8 inhibition | - | 0.9106 | 91.06% |
| CYP inhibitory promiscuity | - | 0.8960 | 89.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7703 | 77.03% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | + | 0.5541 | 55.41% |
| Skin irritation | - | 0.6588 | 65.88% |
| Skin corrosion | - | 0.9207 | 92.07% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6300 | 63.00% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5586 | 55.86% |
| skin sensitisation | - | 0.8451 | 84.51% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7099 | 70.99% |
| Acute Oral Toxicity (c) | III | 0.3691 | 36.91% |
| Estrogen receptor binding | + | 0.7118 | 71.18% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6543 | 65.43% |
| Glucocorticoid receptor binding | + | 0.7668 | 76.68% |
| Aromatase binding | - | 0.6091 | 60.91% |
| PPAR gamma | + | 0.6941 | 69.41% |
| Honey bee toxicity | - | 0.9225 | 92.25% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.05% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.56% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.76% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.00% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.06% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.01% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.95% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.21% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.03% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.02% | 90.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.84% | 96.37% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.01% | 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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| There are no matching plants. |
| PubChem | 139585802 |
| LOTUS | LTS0054591 |
| wikiData | Q77492075 |