Hypocrellol C
| Internal ID | 0cf6d462-c62f-413c-835f-afb32f64161f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14R,17R)-17-[(3R,6R)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O3/c1-26(2)23-10-9-22-21(28(23,5)15-14-24(26)31)13-17-29(6)20(12-16-30(22,29)7)19-8-11-25(33-18-19)27(3,4)32/h9,13,19-20,23,25,32H,8,10-12,14-18H2,1-7H3/t19-,20+,23-,25+,28+,29+,30-/m0/s1 |
| InChI Key | LYCZIFKVUPIYTN-GGJBEOHYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:69624 |
| Q27137965 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.6573 | 65.73% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8830 | 88.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8796 | 87.96% |
| OATP1B3 inhibitior | + | 0.9702 | 97.02% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7303 | 73.03% |
| P-glycoprotein inhibitior | + | 0.5780 | 57.80% |
| P-glycoprotein substrate | - | 0.6372 | 63.72% |
| CYP3A4 substrate | + | 0.6995 | 69.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | - | 0.8378 | 83.78% |
| CYP2C9 inhibition | - | 0.7904 | 79.04% |
| CYP2C19 inhibition | - | 0.7796 | 77.96% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.8114 | 81.14% |
| CYP2C8 inhibition | + | 0.6958 | 69.58% |
| CYP inhibitory promiscuity | - | 0.8276 | 82.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5914 | 59.14% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9529 | 95.29% |
| Skin irritation | - | 0.5966 | 59.66% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7082 | 70.82% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.7994 | 79.94% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6481 | 64.81% |
| Acute Oral Toxicity (c) | III | 0.5683 | 56.83% |
| Estrogen receptor binding | + | 0.8010 | 80.10% |
| Androgen receptor binding | + | 0.7185 | 71.85% |
| Thyroid receptor binding | + | 0.7404 | 74.04% |
| Glucocorticoid receptor binding | + | 0.7903 | 79.03% |
| Aromatase binding | + | 0.6955 | 69.55% |
| PPAR gamma | + | 0.6017 | 60.17% |
| Honey bee toxicity | - | 0.7531 | 75.31% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6766 | 67.66% |
| Fish aquatic toxicity | + | 0.9773 | 97.73% |
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 | 98.09% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.21% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.26% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.57% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.49% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.22% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.73% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.59% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.96% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.15% | 96.43% |
| CHEMBL5028 | O14672 | ADAM10 | 81.67% | 97.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.56% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.16% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.06% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.30% | 92.94% |
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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| PubChem | 56602268 |
| LOTUS | LTS0239628 |
| wikiData | Q27137965 |