Bicytosporone D
| Internal ID | 8f76836b-7f96-4751-ab98-553a6d84848f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 1-heptyl-4-(1-heptyl-6,7,8-trihydroxy-3-oxo-1,4-dihydroisochromen-4-yl)-6,7,8-trihydroxy-1,4-dihydroisochromen-3-one |
| SMILES (Canonical) | CCCCCCCC1C2=C(C(=C(C=C2C(C(=O)O1)C3C4=CC(=C(C(=C4C(OC3=O)CCCCCCC)O)O)O)O)O)O |
| SMILES (Isomeric) | CCCCCCCC1C2=C(C(=C(C=C2C(C(=O)O1)C3C4=CC(=C(C(=C4C(OC3=O)CCCCCCC)O)O)O)O)O)O |
| InChI | InChI=1S/C32H42O10/c1-3-5-7-9-11-13-21-23-17(15-19(33)27(35)29(23)37)25(31(39)41-21)26-18-16-20(34)28(36)30(38)24(18)22(42-32(26)40)14-12-10-8-6-4-2/h15-16,21-22,25-26,33-38H,3-14H2,1-2H3 |
| InChI Key | GBNMHTUXVBAOCO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H42O10 |
| Molecular Weight | 586.70 g/mol |
| Exact Mass | 586.27779753 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.70 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| 1-heptyl-4-(1-heptyl-6,7,8-trihydroxy-3-oxo-1,4-dihydroisochromen-4-yl)-6,7,8-trihydroxy-1,4-dihydroisochromen-3-one |
| RefChem:119752 |
| CHEBI:204752 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6477 | 64.77% |
| Caco-2 | - | 0.8370 | 83.70% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7105 | 71.05% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8356 | 83.56% |
| OATP1B3 inhibitior | + | 0.8809 | 88.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6636 | 66.36% |
| P-glycoprotein inhibitior | + | 0.6644 | 66.44% |
| P-glycoprotein substrate | - | 0.6651 | 66.51% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.6640 | 66.40% |
| CYP2C9 inhibition | - | 0.8461 | 84.61% |
| CYP2C19 inhibition | - | 0.7916 | 79.16% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.6347 | 63.47% |
| CYP2C8 inhibition | - | 0.5817 | 58.17% |
| CYP inhibitory promiscuity | - | 0.8785 | 87.85% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7453 | 74.53% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8014 | 80.14% |
| Skin irritation | - | 0.7487 | 74.87% |
| Skin corrosion | - | 0.9060 | 90.60% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3987 | 39.87% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8749 | 87.49% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6204 | 62.04% |
| Acute Oral Toxicity (c) | II | 0.3613 | 36.13% |
| Estrogen receptor binding | + | 0.7414 | 74.14% |
| Androgen receptor binding | + | 0.8096 | 80.96% |
| Thyroid receptor binding | - | 0.5671 | 56.71% |
| Glucocorticoid receptor binding | - | 0.5510 | 55.10% |
| Aromatase binding | - | 0.5395 | 53.95% |
| PPAR gamma | - | 0.5080 | 50.80% |
| Honey bee toxicity | - | 0.9632 | 96.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.8426 | 84.26% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 98.07% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.52% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.28% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.80% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.60% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.15% | 93.18% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.52% | 92.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.23% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.16% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.53% | 90.71% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.25% | 80.33% |
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 | 102367305 |
| LOTUS | LTS0131164 |
| wikiData | Q77419883 |