15-Hydroxy-8alpha,12alpha-epidioxyabieta-13-ene-19-oic acid methyl ester
| Internal ID | 32b628b3-7a7d-4d53-8a2e-a88356afdc6a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4R,5S,9S,10R,12S)-16-(2-hydroxypropan-2-yl)-5,9-dimethyl-13,14-dioxatetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-5-carboxylate |
| SMILES (Canonical) | CC12CCCC(C1CCC34C2CC(C(=C3)C(C)(C)O)OO4)(C)C(=O)OC |
| SMILES (Isomeric) | C[C@]12CCC[C@]([C@@H]1CC[C@@]34[C@@H]2C[C@@H](C(=C3)C(C)(C)O)OO4)(C)C(=O)OC |
| InChI | InChI=1S/C21H32O5/c1-18(2,23)13-12-21-10-7-15-19(3,16(21)11-14(13)25-26-21)8-6-9-20(15,4)17(22)24-5/h12,14-16,23H,6-11H2,1-5H3/t14-,15+,16+,19-,20-,21-/m0/s1 |
| InChI Key | IOWHRFKVRZOMCP-DETUAXERSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9581 | 95.81% |
| Caco-2 | + | 0.7749 | 77.49% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5776 | 57.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9008 | 90.08% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8455 | 84.55% |
| P-glycoprotein inhibitior | - | 0.6181 | 61.81% |
| P-glycoprotein substrate | - | 0.6406 | 64.06% |
| CYP3A4 substrate | + | 0.6754 | 67.54% |
| CYP2C9 substrate | - | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.8216 | 82.16% |
| CYP3A4 inhibition | - | 0.7989 | 79.89% |
| CYP2C9 inhibition | - | 0.7483 | 74.83% |
| CYP2C19 inhibition | - | 0.7554 | 75.54% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | - | 0.6453 | 64.53% |
| CYP2C8 inhibition | - | 0.6435 | 64.35% |
| CYP inhibitory promiscuity | - | 0.8681 | 86.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6560 | 65.60% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9315 | 93.15% |
| Skin irritation | - | 0.6780 | 67.80% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5752 | 57.52% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.7350 | 73.50% |
| skin sensitisation | - | 0.6840 | 68.40% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7050 | 70.50% |
| Acute Oral Toxicity (c) | III | 0.4935 | 49.35% |
| Estrogen receptor binding | + | 0.8876 | 88.76% |
| Androgen receptor binding | + | 0.6090 | 60.90% |
| Thyroid receptor binding | + | 0.7799 | 77.99% |
| Glucocorticoid receptor binding | + | 0.8637 | 86.37% |
| Aromatase binding | + | 0.6315 | 63.15% |
| PPAR gamma | + | 0.5840 | 58.40% |
| Honey bee toxicity | - | 0.8695 | 86.95% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9648 | 96.48% |
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 | 99.25% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.36% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.23% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.67% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.79% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.58% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.74% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.32% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.80% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.14% | 97.09% |
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