hypochromin B
| Internal ID | fdb355ae-ddcd-4428-8c8a-92e7525343c5 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 4,5,6-trihydroxy-2-methyl-9-[4,5,6-trihydroxy-8-oxo-2-(2-oxopropyl)benzo[g]chromen-9-yl]benzo[g]chromen-8-one |
| SMILES (Canonical) | CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)CC(=O)C)O)C(=C5C(=CC4=O)O)O)O1)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)CC(=O)C)O)C(=C5C(=CC4=O)O)O)O1)O |
| InChI | InChI=1S/C30H20O11/c1-10(31)3-12-5-16(33)28-22(41-12)7-14-24(18(35)9-20(37)26(14)30(28)39)23-13-6-21-27(15(32)4-11(2)40-21)29(38)25(13)19(36)8-17(23)34/h4-9,32-33,36-39H,3H2,1-2H3 |
| InChI Key | RMLHCYCRDFRDST-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H20O11 |
| Molecular Weight | 556.50 g/mol |
| Exact Mass | 556.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| HV-3 |
| CHEMBL1097204 |
| IADZTDILSKIQTE-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8350 | 83.50% |
| Caco-2 | - | 0.7862 | 78.62% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8037 | 80.37% |
| OATP2B1 inhibitior | + | 0.5732 | 57.32% |
| OATP1B1 inhibitior | + | 0.8754 | 87.54% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8962 | 89.62% |
| P-glycoprotein inhibitior | - | 0.4375 | 43.75% |
| P-glycoprotein substrate | - | 0.6578 | 65.78% |
| CYP3A4 substrate | + | 0.5552 | 55.52% |
| CYP2C9 substrate | + | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.8321 | 83.21% |
| CYP3A4 inhibition | + | 0.5931 | 59.31% |
| CYP2C9 inhibition | + | 0.7544 | 75.44% |
| CYP2C19 inhibition | - | 0.6266 | 62.66% |
| CYP2D6 inhibition | - | 0.8240 | 82.40% |
| CYP1A2 inhibition | - | 0.5602 | 56.02% |
| CYP2C8 inhibition | - | 0.7050 | 70.50% |
| CYP inhibitory promiscuity | + | 0.5130 | 51.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6498 | 64.98% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.7784 | 77.84% |
| Skin irritation | - | 0.7570 | 75.70% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8355 | 83.55% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8990 | 89.90% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8573 | 85.73% |
| Acute Oral Toxicity (c) | I | 0.4595 | 45.95% |
| Estrogen receptor binding | + | 0.8909 | 89.09% |
| Androgen receptor binding | + | 0.6903 | 69.03% |
| Thyroid receptor binding | + | 0.5629 | 56.29% |
| Glucocorticoid receptor binding | + | 0.8263 | 82.63% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7878 | 78.78% |
| Honey bee toxicity | - | 0.9369 | 93.69% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9506 | 95.06% |
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 | 99.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.30% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.51% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.05% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.73% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.37% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.71% | 94.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.29% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.14% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.78% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.51% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.11% | 85.14% |
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 | 135894422 |
| LOTUS | LTS0055285 |
| wikiData | Q77310217 |