Calditoglycerocaldarchaeol
| Internal ID | 02507f5e-b997-4b44-ab2d-c16fbc80fe27 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclopentanols |
| IUPAC Name | 1-(hydroxymethyl)-5-[[46-(hydroxymethyl)-14,22,26,29,33,50,58,62,65,69-decamethyl-8,11,44,47-tetraoxaheptacyclo[68.2.1.12,5.118,21.134,37.138,41.154,57]octaheptacontan-10-yl]methoxy]cyclopentane-1,2,3,4-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C92H170O11/c1-64-17-11-23-70(7)78-37-33-74(53-78)27-15-21-68(5)45-51-101-86(59-93)60-99-49-47-76-35-39-82(55-76)84-43-41-80(57-84)72(9)25-13-19-66(3)31-30-65(2)18-12-24-71(8)79-38-34-75(54-79)28-16-22-69(6)46-52-102-87(62-103-91-89(96)88(95)90(97)92(91,98)63-94)61-100-50-48-77-36-40-83(56-77)85-44-42-81(58-85)73(10)26-14-20-67(4)32-29-64/h64-91,93-98H,11-63H2,1-10H3 |
| InChI Key | GTCQSHJHQCIXEP-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C92H170O11 |
| Molecular Weight | 1452.30 g/mol |
| Exact Mass | 1451.27431623 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 28.50 |
| Atomic LogP (AlogP) | 21.00 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| RefChem:917897 |
| Calditoglycerocaldarchaeol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5814 | 58.14% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5619 | 56.19% |
| OATP2B1 inhibitior | - | 0.7261 | 72.61% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6041 | 60.41% |
| BSEP inhibitior | + | 0.8482 | 84.82% |
| P-glycoprotein inhibitior | + | 0.7397 | 73.97% |
| P-glycoprotein substrate | + | 0.5765 | 57.65% |
| CYP3A4 substrate | + | 0.6680 | 66.80% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.7573 | 75.73% |
| CYP3A4 inhibition | - | 0.8945 | 89.45% |
| CYP2C9 inhibition | - | 0.8669 | 86.69% |
| CYP2C19 inhibition | - | 0.8777 | 87.77% |
| CYP2D6 inhibition | - | 0.9536 | 95.36% |
| CYP1A2 inhibition | - | 0.8829 | 88.29% |
| CYP2C8 inhibition | + | 0.5567 | 55.67% |
| CYP inhibitory promiscuity | - | 0.9922 | 99.22% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6512 | 65.12% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8990 | 89.90% |
| Skin irritation | - | 0.7067 | 70.67% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | + | 0.6511 | 65.11% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7750 | 77.50% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5575 | 55.75% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5702 | 57.02% |
| Acute Oral Toxicity (c) | III | 0.3960 | 39.60% |
| Estrogen receptor binding | + | 0.8055 | 80.55% |
| Androgen receptor binding | + | 0.6557 | 65.57% |
| Thyroid receptor binding | + | 0.5224 | 52.24% |
| Glucocorticoid receptor binding | + | 0.6429 | 64.29% |
| Aromatase binding | + | 0.6400 | 64.00% |
| PPAR gamma | + | 0.7359 | 73.59% |
| Honey bee toxicity | - | 0.6877 | 68.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.6870 | 68.70% |
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 | 99.14% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.32% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.02% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.00% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.59% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.47% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.14% | 98.95% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 88.38% | 95.52% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.94% | 97.79% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.30% | 96.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.14% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.84% | 95.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.43% | 91.07% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.37% | 95.58% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.64% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.30% | 97.33% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.85% | 96.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.62% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.43% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585380 |
| LOTUS | LTS0056817 |
| wikiData | Q77421251 |