delta-Cadinene
| Internal ID | b1f3b4b8-e266-46a5-b6c7-69edf05fafe5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene |
| SMILES (Canonical) | CC1=CC2C(CCC(=C2CC1)C)C(C)C |
| SMILES (Isomeric) | CC1=C[C@H]2[C@H](CCC(=C2CC1)C)C(C)C |
| InChI | InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15+/m1/s1 |
| InChI Key | FUCYIEXQVQJBKY-HIFRSBDPSA-N |
| Popularity | 19 references in papers |
| Molecular Formula | C15H24 |
| Molecular Weight | 204.35 g/mol |
| Exact Mass | 204.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| .delta.-Cadinene |
| (+)-delta-amorphene |
| (+)-.delta.-Cadinene |
| Cadina-1(10),4-diene |
| 1-Isopropyl-4,7-dimethyl-1,2,3,5,6,8a-hexahydronaphthalene # |
| [1S,cis]-Naphthalene,1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-[1-methylethyl] |
| FUCYIEXQVQJBKY-HIFRSBDPSA-N |
| Naphthalene, 1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-cis)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.9654 | 96.54% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5537 | 55.37% |
| OATP2B1 inhibitior | - | 0.8450 | 84.50% |
| OATP1B1 inhibitior | + | 0.9550 | 95.50% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8390 | 83.90% |
| P-glycoprotein inhibitior | - | 0.9104 | 91.04% |
| P-glycoprotein substrate | - | 0.8327 | 83.27% |
| CYP3A4 substrate | - | 0.6025 | 60.25% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.6973 | 69.73% |
| CYP3A4 inhibition | - | 0.9302 | 93.02% |
| CYP2C9 inhibition | - | 0.7071 | 70.71% |
| CYP2C19 inhibition | - | 0.6441 | 64.41% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.7018 | 70.18% |
| CYP2C8 inhibition | - | 0.9469 | 94.69% |
| CYP inhibitory promiscuity | - | 0.5755 | 57.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4521 | 45.21% |
| Eye corrosion | - | 0.8793 | 87.93% |
| Eye irritation | + | 0.6150 | 61.50% |
| Skin irritation | - | 0.6267 | 62.67% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6983 | 69.83% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.8661 | 86.61% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.5613 | 56.13% |
| Acute Oral Toxicity (c) | III | 0.7138 | 71.38% |
| Estrogen receptor binding | - | 0.9600 | 96.00% |
| Androgen receptor binding | - | 0.4922 | 49.22% |
| Thyroid receptor binding | - | 0.7214 | 72.14% |
| Glucocorticoid receptor binding | - | 0.8188 | 81.88% |
| Aromatase binding | - | 0.8731 | 87.31% |
| PPAR gamma | - | 0.8286 | 82.86% |
| Honey bee toxicity | - | 0.9026 | 90.26% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.00% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.94% | 96.43% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.37% | 97.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.53% | 97.79% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.81% | 86.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.66% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.64% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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