Clavulatriene A
| Internal ID | 12b6b538-8b57-48c3-be70-f0e2d3e8b08e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R,4aR)-4a,8-dimethyl-2-(6-methylhepta-1,5-dien-2-yl)-2,3,4,5,6,7-hexahydro-1H-naphthalene |
| SMILES (Canonical) | CC1=C2CC(CCC2(CCC1)C)C(=C)CCC=C(C)C |
| SMILES (Isomeric) | CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(=C)CCC=C(C)C |
| InChI | InChI=1S/C20H32/c1-15(2)8-6-9-16(3)18-11-13-20(5)12-7-10-17(4)19(20)14-18/h8,18H,3,6-7,9-14H2,1-2,4-5H3/t18-,20-/m1/s1 |
| InChI Key | CYHWNHHPEIUYBV-UYAOXDASSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.60 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.9003 | 90.03% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5937 | 59.37% |
| OATP2B1 inhibitior | - | 0.8546 | 85.46% |
| OATP1B1 inhibitior | + | 0.8180 | 81.80% |
| OATP1B3 inhibitior | + | 0.8826 | 88.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7408 | 74.08% |
| P-glycoprotein inhibitior | - | 0.6725 | 67.25% |
| P-glycoprotein substrate | - | 0.8713 | 87.13% |
| CYP3A4 substrate | + | 0.5798 | 57.98% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.8486 | 84.86% |
| CYP2C9 inhibition | - | 0.6150 | 61.50% |
| CYP2C19 inhibition | - | 0.5596 | 55.96% |
| CYP2D6 inhibition | - | 0.9219 | 92.19% |
| CYP1A2 inhibition | - | 0.7871 | 78.71% |
| CYP2C8 inhibition | - | 0.7331 | 73.31% |
| CYP inhibitory promiscuity | - | 0.5130 | 51.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4936 | 49.36% |
| Eye corrosion | - | 0.9338 | 93.38% |
| Eye irritation | - | 0.4869 | 48.69% |
| Skin irritation | - | 0.6971 | 69.71% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.6679 | 66.79% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7487 | 74.87% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6448 | 64.48% |
| skin sensitisation | + | 0.8102 | 81.02% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4890 | 48.90% |
| Acute Oral Toxicity (c) | III | 0.8280 | 82.80% |
| Estrogen receptor binding | - | 0.7798 | 77.98% |
| Androgen receptor binding | - | 0.5213 | 52.13% |
| Thyroid receptor binding | + | 0.5875 | 58.75% |
| Glucocorticoid receptor binding | - | 0.4652 | 46.52% |
| Aromatase binding | - | 0.5742 | 57.42% |
| PPAR gamma | + | 0.6276 | 62.76% |
| Honey bee toxicity | - | 0.8315 | 83.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.25% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.91% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.62% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.52% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.52% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.16% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.06% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.02% | 97.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.98% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.90% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.07% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.94% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.58% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102130034 |
| LOTUS | LTS0248714 |
| wikiData | Q77368639 |