Concentricol B
| Internal ID | e39b457a-d616-4c43-8215-8c4fd189251b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid |
| SMILES (Canonical) | CC(=CCCC=C(C)CCC(C(C)(CCC=C(C)C(=O)O)O)O)CCC(C(C)(CCC=C(C)CO)O)O |
| SMILES (Isomeric) | C/C(=C\CC/C=C(\C)/CC[C@@H]([C@](C)(CC/C=C(\C)/C(=O)O)O)O)/CC[C@@H]([C@](C)(CC/C=C(\C)/CO)O)O |
| InChI | InChI=1S/C30H52O7/c1-22(15-17-26(32)29(5,36)19-9-13-24(3)21-31)11-7-8-12-23(2)16-18-27(33)30(6,37)20-10-14-25(4)28(34)35/h11-14,26-27,31-33,36-37H,7-10,15-21H2,1-6H3,(H,34,35)/b22-11+,23-12+,24-13+,25-14+/t26-,27-,29-,30-/m0/s1 |
| InChI Key | SJSJMAGSLBEBJS-QODJIQEDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O7 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 19 |
| (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoic acid |
| RefChem:127673 |
| (2E,6S,7S,10E,14E,18S,19S,22E)-6,7,18,19,24-Pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraenoate |
| 479669-79-9 |
| CHEBI:210551 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9202 | 92.02% |
| Caco-2 | - | 0.7887 | 78.87% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7934 | 79.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9070 | 90.70% |
| OATP1B3 inhibitior | + | 0.9060 | 90.60% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6776 | 67.76% |
| BSEP inhibitior | + | 0.9429 | 94.29% |
| P-glycoprotein inhibitior | + | 0.6283 | 62.83% |
| P-glycoprotein substrate | - | 0.8042 | 80.42% |
| CYP3A4 substrate | + | 0.5190 | 51.90% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.9005 | 90.05% |
| CYP3A4 inhibition | - | 0.7994 | 79.94% |
| CYP2C9 inhibition | - | 0.8161 | 81.61% |
| CYP2C19 inhibition | - | 0.8867 | 88.67% |
| CYP2D6 inhibition | - | 0.9145 | 91.45% |
| CYP1A2 inhibition | - | 0.7670 | 76.70% |
| CYP2C8 inhibition | - | 0.8965 | 89.65% |
| CYP inhibitory promiscuity | - | 0.9431 | 94.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7373 | 73.73% |
| Eye corrosion | - | 0.9719 | 97.19% |
| Eye irritation | - | 0.8832 | 88.32% |
| Skin irritation | - | 0.6706 | 67.06% |
| Skin corrosion | - | 0.9835 | 98.35% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4470 | 44.70% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6591 | 65.91% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7719 | 77.19% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6285 | 62.85% |
| Acute Oral Toxicity (c) | IV | 0.5420 | 54.20% |
| Estrogen receptor binding | + | 0.7024 | 70.24% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6069 | 60.69% |
| Glucocorticoid receptor binding | + | 0.6425 | 64.25% |
| Aromatase binding | + | 0.5623 | 56.23% |
| PPAR gamma | + | 0.6605 | 66.05% |
| Honey bee toxicity | - | 0.8771 | 87.71% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8981 | 89.81% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.54% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.91% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.03% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.40% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.30% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.63% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.90% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.44% | 91.19% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.67% | 92.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.66% | 93.31% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.76% | 96.90% |
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 | 101206529 |
| LOTUS | LTS0090052 |
| wikiData | Q77492270 |