(1Z,4E)-germacrene B
| Internal ID | 2d736bcb-e03e-470d-978f-5679475ba076 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1Z,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-diene |
| SMILES (Canonical) | CC1=CCCC(=CCC(=C(C)C)CC1)C |
| SMILES (Isomeric) | C/C/1=C/CC/C(=C/CC(=C(C)C)CC1)/C |
| InChI | InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9H,5,7-8,10-11H2,1-4H3/b13-6-,14-9+ |
| InChI Key | GXEGJTGWYVZSNR-LBJJKJHXSA-N |
| Popularity | 0 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 | 4.10 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1Z,5E)-8-isopropylidene-1,5-dimethylcyclodeca-1,5-diene |
| (1Z,4E)-germacra-1(10),4,7(11)-triene (1Z,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene |
| 1,5-Cyclodecadiene, 1,5-dimethyl-8-(1-methylethylidene)-, (E,E)- |
| CHEBI:49693 |
| (1Z,5E)-1,5-dimethyl-8-propan-2-ylidenecyclodeca-1,5-diene |
| LMPR0103090012 |
| (1Z,4E)-germacra-1(10),4,7(11)-triene |
| Q27121631 |
| (1Z,5E)-1,5-dimethyl-8-(propan-2-ylidene)cyclodeca-1,5-diene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.9753 | 97.53% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4255 | 42.55% |
| OATP2B1 inhibitior | - | 0.8468 | 84.68% |
| OATP1B1 inhibitior | + | 0.9642 | 96.42% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7227 | 72.27% |
| P-glycoprotein inhibitior | - | 0.9560 | 95.60% |
| P-glycoprotein substrate | - | 0.9643 | 96.43% |
| CYP3A4 substrate | - | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.7601 | 76.01% |
| CYP3A4 inhibition | - | 0.9515 | 95.15% |
| CYP2C9 inhibition | - | 0.8556 | 85.56% |
| CYP2C19 inhibition | - | 0.8447 | 84.47% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.7131 | 71.31% |
| CYP2C8 inhibition | - | 0.9384 | 93.84% |
| CYP inhibitory promiscuity | - | 0.7471 | 74.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Warning | 0.4922 | 49.22% |
| Eye corrosion | + | 0.5247 | 52.47% |
| Eye irritation | + | 0.9130 | 91.30% |
| Skin irritation | + | 0.7729 | 77.29% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6595 | 65.95% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | + | 0.9263 | 92.63% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5282 | 52.82% |
| Acute Oral Toxicity (c) | III | 0.7428 | 74.28% |
| Estrogen receptor binding | - | 0.9360 | 93.60% |
| Androgen receptor binding | - | 0.7088 | 70.88% |
| Thyroid receptor binding | - | 0.8379 | 83.79% |
| Glucocorticoid receptor binding | - | 0.7939 | 79.39% |
| Aromatase binding | - | 0.7851 | 78.51% |
| PPAR gamma | - | 0.7466 | 74.66% |
| Honey bee toxicity | - | 0.9610 | 96.10% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 90.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.24% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.41% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.23% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.82% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5371080 |
| NPASS | NPC94721 |
| LOTUS | LTS0097224 |
| wikiData | Q27121631 |