Hypocrellin C
| Internal ID | aa81cd7c-cef8-4c57-96fd-b94dc7e7ace4 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | 19-acetyl-13,21-dihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3,7,9,14,17,19,21-nonaene-5,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H26O9/c1-10-7-13-20-19-12(26(33)28(35)29(13)38-5)8-15(36-3)22-16(37-4)9-14(32)21(24(19)22)25-23(20)17(10)18(11(2)31)30(39-6)27(25)34/h8,28,34-35H,7,9H2,1-6H3 |
| InChI Key | SWPTZKGTJRUNTL-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C30H26O9 |
| Molecular Weight | 530.50 g/mol |
| Exact Mass | 530.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 1H-Cyclohept(ghi)perylene-6,11-dione, 3-acetyl-5,12-dihydroxy-4,8,9,13-tetramethoxy-2-methyl-, (+-)- |
| 19-Acetyl-13,21-dihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(23),2(11),3,7,9,14,17,19,21-nonaene-5,12-dione |
| 19-acetyl-13,21-dihydroxy-7,9,14,20-tetramethoxy-17-methylhexacyclo(13.8.0.02,11.03,8.04,22.018,23)tricosa-1(23),2(11),3,7,9,14,17,19,21-nonaene-5,12-dione |
| RefChem:147403 |
| Hypocrellin C |
| DTXSID40929847 |
| 6-Acetyl-2,8-dihydroxy-3,7,11,12-tetramethoxy-5-methyl-4,10-dihydro-1H-cyclohepta[ghi]perylene-1,9(2H)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | - | 0.5150 | 51.50% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6468 | 64.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8543 | 85.43% |
| OATP1B3 inhibitior | + | 0.9119 | 91.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8785 | 87.85% |
| P-glycoprotein inhibitior | + | 0.5840 | 58.40% |
| P-glycoprotein substrate | - | 0.5129 | 51.29% |
| CYP3A4 substrate | + | 0.6469 | 64.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7084 | 70.84% |
| CYP3A4 inhibition | - | 0.6983 | 69.83% |
| CYP2C9 inhibition | - | 0.5593 | 55.93% |
| CYP2C19 inhibition | + | 0.6018 | 60.18% |
| CYP2D6 inhibition | - | 0.6730 | 67.30% |
| CYP1A2 inhibition | + | 0.8015 | 80.15% |
| CYP2C8 inhibition | + | 0.6043 | 60.43% |
| CYP inhibitory promiscuity | - | 0.5818 | 58.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9363 | 93.63% |
| Carcinogenicity (trinary) | Non-required | 0.6081 | 60.81% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.7428 | 74.28% |
| Skin irritation | - | 0.7163 | 71.63% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | + | 0.5336 | 53.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6425 | 64.25% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7954 | 79.54% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9050 | 90.50% |
| Acute Oral Toxicity (c) | III | 0.4140 | 41.40% |
| Estrogen receptor binding | + | 0.8065 | 80.65% |
| Androgen receptor binding | - | 0.5191 | 51.91% |
| Thyroid receptor binding | - | 0.5761 | 57.61% |
| Glucocorticoid receptor binding | + | 0.7951 | 79.51% |
| Aromatase binding | + | 0.5729 | 57.29% |
| PPAR gamma | + | 0.7061 | 70.61% |
| Honey bee toxicity | - | 0.8071 | 80.71% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 99.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.86% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.11% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.20% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.64% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.16% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.69% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.23% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.57% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.33% | 92.68% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.21% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.84% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.37% | 91.19% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.98% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.16% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132083 |
| LOTUS | LTS0046484 |
| wikiData | Q82904976 |