Spinodiene A
| Internal ID | 9a2dce2c-451e-4d9a-b3f3-18b698ec395c |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (3aR,6R,6aS,9S,10aR,10bS)-6,9,10b-trimethyl-3-prop-1-en-2-yl-3a,4,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[e]azulene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-13(2)16-10-11-20(5)18(16)9-7-15(4)17-8-6-14(3)12-19(17)20/h10,14-15,17-19H,1,6-9,11-12H2,2-5H3/t14-,15+,17-,18-,19+,20+/m0/s1 |
| InChI Key | CYNMVKBMOIZMPF-DISKZWMNSA-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 | 7.10 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.9104 | 91.04% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.8158 | 81.58% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9179 | 91.79% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7349 | 73.49% |
| P-glycoprotein inhibitior | - | 0.7922 | 79.22% |
| P-glycoprotein substrate | - | 0.7182 | 71.82% |
| CYP3A4 substrate | + | 0.6202 | 62.02% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.8308 | 83.08% |
| CYP2C9 inhibition | - | 0.7564 | 75.64% |
| CYP2C19 inhibition | - | 0.7340 | 73.40% |
| CYP2D6 inhibition | - | 0.9267 | 92.67% |
| CYP1A2 inhibition | - | 0.7364 | 73.64% |
| CYP2C8 inhibition | - | 0.6039 | 60.39% |
| CYP inhibitory promiscuity | - | 0.7605 | 76.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Warning | 0.4545 | 45.45% |
| Eye corrosion | - | 0.9073 | 90.73% |
| Eye irritation | - | 0.7616 | 76.16% |
| Skin irritation | + | 0.5827 | 58.27% |
| Skin corrosion | - | 0.9774 | 97.74% |
| Ames mutagenesis | - | 0.7737 | 77.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6807 | 68.07% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.8077 | 80.77% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6325 | 63.25% |
| Acute Oral Toxicity (c) | III | 0.8484 | 84.84% |
| Estrogen receptor binding | - | 0.5280 | 52.80% |
| Androgen receptor binding | + | 0.6241 | 62.41% |
| Thyroid receptor binding | + | 0.5544 | 55.44% |
| Glucocorticoid receptor binding | + | 0.6233 | 62.33% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6826 | 68.26% |
| Honey bee toxicity | - | 0.7002 | 70.02% |
| Biodegradation | - | 0.6250 | 62.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.64% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.74% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.50% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.75% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.13% | 82.69% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.62% | 86.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.12% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682143 |
| LOTUS | LTS0088257 |
| wikiData | Q104972431 |