Hypocrellol B
| Internal ID | 00ae5518-f532-431b-a7cc-7a8d7a2bebfe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CC=C3C2=CCC4(C3(CCC4C5CCC(OC5)C(C)(C)O)C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C3C2=CC[C@]4([C@]3(CC[C@@H]4[C@H]5CC[C@@H](OC5)C(C)(C)O)C)C)C |
| InChI | InChI=1S/C32H50O4/c1-20(33)36-26-15-16-30(6)23-14-18-31(7)22(21-9-12-27(35-19-21)29(4,5)34)13-17-32(31,8)24(23)10-11-25(30)28(26,2)3/h10,14,21-22,25-27,34H,9,11-13,15-19H2,1-8H3/t21-,22+,25-,26-,27+,30+,31+,32-/m0/s1 |
| InChI Key | RIESYZPVSNASTD-RRZFRIRNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 7.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:69623 |
| CHEMBL1928578 |
| Q27137964 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.5188 | 51.88% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8959 | 89.59% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8412 | 84.12% |
| OATP1B3 inhibitior | + | 0.8704 | 87.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6276 | 62.76% |
| BSEP inhibitior | + | 0.8442 | 84.42% |
| P-glycoprotein inhibitior | + | 0.7132 | 71.32% |
| P-glycoprotein substrate | - | 0.6084 | 60.84% |
| CYP3A4 substrate | + | 0.7220 | 72.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8864 | 88.64% |
| CYP3A4 inhibition | - | 0.8360 | 83.60% |
| CYP2C9 inhibition | - | 0.7655 | 76.55% |
| CYP2C19 inhibition | - | 0.8496 | 84.96% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | - | 0.7380 | 73.80% |
| CYP2C8 inhibition | + | 0.7524 | 75.24% |
| CYP inhibitory promiscuity | - | 0.8159 | 81.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6446 | 64.46% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9349 | 93.49% |
| Skin irritation | - | 0.5605 | 56.05% |
| Skin corrosion | - | 0.9483 | 94.83% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7538 | 75.38% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8689 | 86.89% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5729 | 57.29% |
| Acute Oral Toxicity (c) | III | 0.4963 | 49.63% |
| Estrogen receptor binding | + | 0.7692 | 76.92% |
| Androgen receptor binding | + | 0.7301 | 73.01% |
| Thyroid receptor binding | + | 0.6557 | 65.57% |
| Glucocorticoid receptor binding | + | 0.7840 | 78.40% |
| Aromatase binding | + | 0.7276 | 72.76% |
| PPAR gamma | + | 0.6116 | 61.16% |
| Honey bee toxicity | - | 0.6597 | 65.97% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6537 | 65.37% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.85% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.27% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.04% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.20% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.66% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.05% | 92.62% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.85% | 94.97% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.51% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.47% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.23% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.21% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.03% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.74% | 94.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.73% | 92.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.25% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.66% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.70% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.40% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.36% | 98.95% |
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 | 56602267 |
| LOTUS | LTS0268502 |
| wikiData | Q27137964 |