Phomopsene
| Internal ID | 4b09b134-56af-4ae9-b599-2dbcb778de4a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (1S,2S,9S,10R,14R)-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,5.010,14]pentadec-5-ene |
| SMILES (Canonical) | CC1CCC2=C(CCC3C12CC4(C3C(CC4)(C)C)C)C |
| SMILES (Isomeric) | C[C@H]1CCC2=C(CC[C@@H]3[C@]12C[C@@]4([C@H]3C(CC4)(C)C)C)C |
| InChI | InChI=1S/C20H32/c1-13-6-8-16-17-18(3,4)10-11-19(17,5)12-20(16)14(2)7-9-15(13)20/h14,16-17H,6-12H2,1-5H3/t14-,16-,17+,19+,20+/m0/s1 |
| InChI Key | WFXPJSKWJXCYJM-TWRRNRRFSA-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 | 6.10 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEBI:156237 |
| (1S,2S,9S,10R,14R)-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,5.010,14]pentadec-5-ene |
| (1S,6aS,6bR,9aR,10aS)-1,4,7,7,9a-pentamethyl-1,2,3,5,6,6a,6b,7,8,9,9a,10-dodecahydrodicyclopenta[a,d]indene |
| (1S,2S,9S,10R,14R)-2,6,11,11,14-pentamethyltetracyclo(7.6.0.01,5.010,14)pentadec-5-ene |
| (1S,6aS,6bR,9aR,10aS)-1,4,7,7,9a-pentamethyl-1,2,3,5,6,6a,6b,7,8,9,9a,10-dodecahydrodicyclopenta(a,d)indene |
| RefChem:173374 |
| C22896 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.9155 | 91.55% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.7186 | 71.86% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6541 | 65.41% |
| P-glycoprotein inhibitior | - | 0.7215 | 72.15% |
| P-glycoprotein substrate | - | 0.8315 | 83.15% |
| CYP3A4 substrate | + | 0.5845 | 58.45% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7431 | 74.31% |
| CYP3A4 inhibition | - | 0.9005 | 90.05% |
| CYP2C9 inhibition | - | 0.7302 | 73.02% |
| CYP2C19 inhibition | - | 0.6980 | 69.80% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.8114 | 81.14% |
| CYP2C8 inhibition | - | 0.6943 | 69.43% |
| CYP inhibitory promiscuity | - | 0.6924 | 69.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Warning | 0.4740 | 47.40% |
| Eye corrosion | - | 0.9232 | 92.32% |
| Eye irritation | + | 0.7284 | 72.84% |
| Skin irritation | + | 0.5325 | 53.25% |
| Skin corrosion | - | 0.9756 | 97.56% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3651 | 36.51% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5022 | 50.22% |
| skin sensitisation | + | 0.8722 | 87.22% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5491 | 54.91% |
| Acute Oral Toxicity (c) | III | 0.6583 | 65.83% |
| Estrogen receptor binding | + | 0.6695 | 66.95% |
| Androgen receptor binding | + | 0.6537 | 65.37% |
| Thyroid receptor binding | + | 0.6287 | 62.87% |
| Glucocorticoid receptor binding | - | 0.4786 | 47.86% |
| Aromatase binding | - | 0.5052 | 50.52% |
| PPAR gamma | - | 0.6061 | 60.61% |
| Honey bee toxicity | - | 0.8658 | 86.58% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 95.73% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.32% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.80% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.61% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.54% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.24% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.65% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.66% | 94.75% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.96% | 94.78% |
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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| There are no matching plants. |
| PubChem | 25229136 |
| LOTUS | LTS0233354 |
| wikiData | Q76533861 |