(+)-Fusicocca-3(16),10(14)-diene
| Internal ID | 06b30fe5-3f95-4c36-b59f-7d0d9571fa85 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (1R,3R,10S,11S)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene |
| SMILES (Canonical) | CC1CCC2=C(CCC2(CC3C1CCC3=C)C)C(C)C |
| SMILES (Isomeric) | C[C@H]1CCC2=C(CC[C@@]2(C[C@@H]3[C@H]1CCC3=C)C)C(C)C |
| InChI | InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17-18H,4,6-12H2,1-3,5H3/t14-,17-,18-,20+/m0/s1 |
| InChI Key | FHIHHMHSSRUDMH-PRIDNEQBSA-N |
| Popularity | 0 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 | 5.80 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (1R,3R,10S,11S)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene |
| (1R,3R,10S,11S)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo(9.3.0.03,7)tetradec-6-ene |
| RefChem:67381 |
| CHEBI:198622 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.8438 | 84.38% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.7042 | 70.42% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8698 | 86.98% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5367 | 53.67% |
| P-glycoprotein inhibitior | - | 0.7101 | 71.01% |
| P-glycoprotein substrate | - | 0.8218 | 82.18% |
| CYP3A4 substrate | + | 0.5880 | 58.80% |
| CYP2C9 substrate | - | 0.7731 | 77.31% |
| CYP2D6 substrate | - | 0.7252 | 72.52% |
| CYP3A4 inhibition | - | 0.9214 | 92.14% |
| CYP2C9 inhibition | - | 0.6623 | 66.23% |
| CYP2C19 inhibition | - | 0.6443 | 64.43% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.7278 | 72.78% |
| CYP2C8 inhibition | - | 0.8151 | 81.51% |
| CYP inhibitory promiscuity | - | 0.7876 | 78.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Warning | 0.4632 | 46.32% |
| Eye corrosion | - | 0.8801 | 88.01% |
| Eye irritation | - | 0.4914 | 49.14% |
| Skin irritation | + | 0.5202 | 52.02% |
| Skin corrosion | - | 0.9795 | 97.95% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3804 | 38.04% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | + | 0.8293 | 82.93% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6347 | 63.47% |
| Acute Oral Toxicity (c) | III | 0.8239 | 82.39% |
| Estrogen receptor binding | - | 0.7302 | 73.02% |
| Androgen receptor binding | + | 0.5768 | 57.68% |
| Thyroid receptor binding | - | 0.5092 | 50.92% |
| Glucocorticoid receptor binding | + | 0.5686 | 56.86% |
| Aromatase binding | - | 0.5530 | 55.30% |
| PPAR gamma | - | 0.8116 | 81.16% |
| Honey bee toxicity | - | 0.7680 | 76.80% |
| Biodegradation | - | 0.6750 | 67.50% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.47% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.23% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.91% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.14% | 100.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 84.68% | 93.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.60% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.41% | 89.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.03% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.05% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.33% | 97.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.72% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.02% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102073425 |
| LOTUS | LTS0202527 |
| wikiData | Q75062482 |