(13S)-13-Hydroxy-19-acetoxylabda-8(20),14-diene
| Internal ID | d5393fb7-157b-4d6e-85d9-d12f21083816 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC2(C1CCC(=C)C2CCC(C)(C=C)O)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)C)C |
| InChI | InChI=1S/C22H36O3/c1-7-21(5,24)14-11-18-16(2)9-10-19-20(4,15-25-17(3)23)12-8-13-22(18,19)6/h7,18-19,24H,1-2,8-15H2,3-6H3/t18-,19-,20+,21+,22+/m0/s1 |
| InChI Key | WHCFTASMFFLYLQ-VNXMGFANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.6680 | 66.80% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7732 | 77.32% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8812 | 88.12% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8089 | 80.89% |
| P-glycoprotein inhibitior | - | 0.6431 | 64.31% |
| P-glycoprotein substrate | - | 0.7692 | 76.92% |
| CYP3A4 substrate | + | 0.6627 | 66.27% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.5078 | 50.78% |
| CYP2C9 inhibition | - | 0.6863 | 68.63% |
| CYP2C19 inhibition | - | 0.7857 | 78.57% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.8503 | 85.03% |
| CYP2C8 inhibition | + | 0.6118 | 61.18% |
| CYP inhibitory promiscuity | - | 0.8035 | 80.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5929 | 59.29% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9041 | 90.41% |
| Skin irritation | - | 0.6506 | 65.06% |
| Skin corrosion | - | 0.9759 | 97.59% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6612 | 66.12% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.7697 | 76.97% |
| skin sensitisation | - | 0.5657 | 56.57% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7516 | 75.16% |
| Acute Oral Toxicity (c) | III | 0.7126 | 71.26% |
| Estrogen receptor binding | + | 0.8063 | 80.63% |
| Androgen receptor binding | + | 0.6256 | 62.56% |
| Thyroid receptor binding | - | 0.4931 | 49.31% |
| Glucocorticoid receptor binding | + | 0.7922 | 79.22% |
| Aromatase binding | + | 0.5506 | 55.06% |
| PPAR gamma | + | 0.6415 | 64.15% |
| Honey bee toxicity | - | 0.8087 | 80.87% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 98.76% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.58% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.04% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.02% | 90.93% |
| CHEMBL5028 | O14672 | ADAM10 | 86.30% | 97.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.97% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.39% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.04% | 95.50% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.61% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.00% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.75% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101412320 |
| NPASS | NPC144961 |
| LOTUS | LTS0100919 |
| wikiData | Q105305227 |