1'-Hydroxyisochainin
| Internal ID | 734537f4-4f46-4342-a15d-de804f410a2d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,4R,6R,8S,10R,12R,14R,16R,17Z,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1S)-1-hydroxybutyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H54O11/c1-4-12-29(40)32-31(42)20-27(38)18-25(36)16-23(34)15-24(35)17-26(37)19-30(41)21(2)13-10-8-6-5-7-9-11-14-28(39)22(3)44-33(32)43/h5-11,13-14,22-32,34-42H,4,12,15-20H2,1-3H3/b6-5+,9-7+,10-8+,14-11+,21-13-/t22-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32+/m0/s1 |
| InChI Key | KNCFCXVSJDEECT-GLYORSCVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H54O11 |
| Molecular Weight | 626.80 g/mol |
| Exact Mass | 626.36661253 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8992 | 89.92% |
| Caco-2 | - | 0.8614 | 86.14% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5776 | 57.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9369 | 93.69% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7123 | 71.23% |
| P-glycoprotein inhibitior | - | 0.8206 | 82.06% |
| P-glycoprotein substrate | + | 0.5982 | 59.82% |
| CYP3A4 substrate | + | 0.6004 | 60.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.6159 | 61.59% |
| CYP2C9 inhibition | - | 0.9098 | 90.98% |
| CYP2C19 inhibition | + | 0.6517 | 65.17% |
| CYP2D6 inhibition | - | 0.9181 | 91.81% |
| CYP1A2 inhibition | - | 0.9078 | 90.78% |
| CYP2C8 inhibition | - | 0.8447 | 84.47% |
| CYP inhibitory promiscuity | - | 0.9011 | 90.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6934 | 69.34% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9414 | 94.14% |
| Skin irritation | - | 0.5742 | 57.42% |
| Skin corrosion | - | 0.9064 | 90.64% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8164 | 81.64% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6369 | 63.69% |
| skin sensitisation | - | 0.7826 | 78.26% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4589 | 45.89% |
| Acute Oral Toxicity (c) | III | 0.4377 | 43.77% |
| Estrogen receptor binding | + | 0.7740 | 77.40% |
| Androgen receptor binding | - | 0.5722 | 57.22% |
| Thyroid receptor binding | - | 0.5584 | 55.84% |
| Glucocorticoid receptor binding | + | 0.5719 | 57.19% |
| Aromatase binding | - | 0.5361 | 53.61% |
| PPAR gamma | + | 0.5683 | 56.83% |
| Honey bee toxicity | - | 0.7833 | 78.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8785 | 87.85% |
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 | 94.48% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.38% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.10% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.24% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.42% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.40% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.32% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.18% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.91% | 86.33% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.43% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589268 |
| LOTUS | LTS0270972 |
| wikiData | Q105143319 |