Cyathin C3
| Internal ID | 1032935c-d0d0-4080-96bd-be81963f54ef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3aS,5aR,9R,10aR)-9-hydroxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-5,9,10,10a-tetrahydro-4H-cyclohepta[e]indene-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O3/c1-12(2)14-5-6-19(3)7-8-20(4)15(18(14)19)10-16(22)13(11-21)9-17(20)23/h5-6,9,11-12,15-16,22H,7-8,10H2,1-4H3/t15-,16-,19-,20-/m1/s1 |
| InChI Key | DGSOCCFUSLXQIF-XNFNUYLZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 659J3I9456 |
| UNII-659J3I9456 |
| 51727-91-4 |
| Cyclohept(E)indene-8-carboxaldehyde, 3a,4,5,5a,6,9,10,10a-octahydro-9-hydroxy-3a,5a-dimethyl-1-(1-methylethyl)-6-oxo-, (3aS,5aR,9R,10aR)- |
| Cyclohept(E)indene-8-carboxaldehyde, 3a,4,5,5a,6,9,10,10a-octahydro-9-hydroxy-3a,5a-dimethyl-1-(1-methylethyl)-6-oxo-, (3as-(3aalpha,5abeta,9beta,10aalpha))- |
| Q27896944 |
| CYCLOHEPT(E)INDENE-8-CARBOXALDEHYDE, 3A,4,5,5A,6,9,10,10A-OCTAHYDRO-9-HYDROXY-3A,5A-DIMETHYL-1-(1-METHYLETHYL)-6-OXO-, (3AS-(3A.ALPHA.,5A.BETA.,9.BETA.,10A.ALPHA.))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8155 | 81.55% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7348 | 73.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8292 | 82.92% |
| OATP1B3 inhibitior | + | 0.9732 | 97.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6537 | 65.37% |
| P-glycoprotein inhibitior | - | 0.7876 | 78.76% |
| P-glycoprotein substrate | - | 0.6706 | 67.06% |
| CYP3A4 substrate | + | 0.5905 | 59.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.8848 | 88.48% |
| CYP2C9 inhibition | - | 0.7812 | 78.12% |
| CYP2C19 inhibition | - | 0.9095 | 90.95% |
| CYP2D6 inhibition | - | 0.9562 | 95.62% |
| CYP1A2 inhibition | - | 0.8407 | 84.07% |
| CYP2C8 inhibition | - | 0.8862 | 88.62% |
| CYP inhibitory promiscuity | - | 0.9509 | 95.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5140 | 51.40% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9529 | 95.29% |
| Skin irritation | + | 0.6893 | 68.93% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7265 | 72.65% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5679 | 56.79% |
| skin sensitisation | - | 0.5504 | 55.04% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6348 | 63.48% |
| Acute Oral Toxicity (c) | I | 0.3459 | 34.59% |
| Estrogen receptor binding | + | 0.5411 | 54.11% |
| Androgen receptor binding | + | 0.5908 | 59.08% |
| Thyroid receptor binding | + | 0.7916 | 79.16% |
| Glucocorticoid receptor binding | + | 0.8424 | 84.24% |
| Aromatase binding | + | 0.6101 | 61.01% |
| PPAR gamma | - | 0.6414 | 64.14% |
| Honey bee toxicity | - | 0.6499 | 64.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 | 94.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.69% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.01% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.70% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.06% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.56% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.09% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.66% | 93.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.05% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.29% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.12% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
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 | 102117111 |
| LOTUS | LTS0154834 |
| wikiData | Q27896944 |