(1alpha,3beta,4aalpha,4bbeta,10beta)-3-Hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid
| Internal ID | 750985c1-56a9-4585-9c7e-26fdedddb4cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > C20-gibberellins > C20-gibberellin 6-carboxylic acids |
| IUPAC Name | (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 |
| InChI Key | SFGDEUSMQMGAFH-MJPABCAUSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| RefChem:204770 |
| (1alpha,3beta,4aalpha,4bbeta,10beta)-3-Hydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid |
| gibberellin A110 |
| GA110 |
| (1alpha,3beta,4aalpha,4bbeta,10beta)-3-hydroxy-1,4a-dimethyl-8-methylidenegibbane-1,10-dicarboxylic acid |
| (1R,2S,3S,4R,6S,8S,9S,12R)-6-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid |
| SCHEMBL29369528 |
| CHEBI:133478 |
| DTXSID201127093 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.5263 | 52.63% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7778 | 77.78% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | - | 0.2342 | 23.42% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5597 | 55.97% |
| BSEP inhibitior | - | 0.9448 | 94.48% |
| P-glycoprotein inhibitior | - | 0.8991 | 89.91% |
| P-glycoprotein substrate | - | 0.7321 | 73.21% |
| CYP3A4 substrate | + | 0.6028 | 60.28% |
| CYP2C9 substrate | - | 0.6508 | 65.08% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.8680 | 86.80% |
| CYP2C9 inhibition | - | 0.8919 | 89.19% |
| CYP2C19 inhibition | - | 0.9380 | 93.80% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.8652 | 86.52% |
| CYP2C8 inhibition | - | 0.7101 | 71.01% |
| CYP inhibitory promiscuity | - | 0.9666 | 96.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6221 | 62.21% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8829 | 88.29% |
| Skin irritation | + | 0.5426 | 54.26% |
| Skin corrosion | - | 0.9408 | 94.08% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6697 | 66.97% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5257 | 52.57% |
| skin sensitisation | - | 0.6543 | 65.43% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8834 | 88.34% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6343 | 63.43% |
| Acute Oral Toxicity (c) | III | 0.5493 | 54.93% |
| Estrogen receptor binding | + | 0.7754 | 77.54% |
| Androgen receptor binding | + | 0.5797 | 57.97% |
| Thyroid receptor binding | + | 0.5746 | 57.46% |
| Glucocorticoid receptor binding | + | 0.7665 | 76.65% |
| Aromatase binding | + | 0.6916 | 69.16% |
| PPAR gamma | - | 0.6157 | 61.57% |
| Honey bee toxicity | - | 0.9165 | 91.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.09% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.58% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.66% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.39% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.04% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.61% | 91.11% |
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