Cyafricanin I
| Internal ID | cea55bf6-6f81-4adc-92de-d68781419e42 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3aR,5aS,6R,7R,8S,10aS)-6,7,8-trihydroxy-3a,5a,8-trimethyl-1-propan-2-yl-3,4,5,6,7,9,10,10a-octahydrocyclohepta[e]inden-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-11(2)14-13(21)10-18(3)8-9-19(4)12(15(14)18)6-7-20(5,24)17(23)16(19)22/h11-12,16-17,22-24H,6-10H2,1-5H3/t12-,16-,17+,18+,19-,20-/m0/s1 |
| InChI Key | DAPVOZFAWSUBNL-GZMJTFNBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.6128 | 61.28% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7274 | 72.74% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.9108 | 91.08% |
| OATP1B3 inhibitior | + | 0.9105 | 91.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | - | 0.6027 | 60.27% |
| P-glycoprotein inhibitior | - | 0.8583 | 85.83% |
| P-glycoprotein substrate | - | 0.8076 | 80.76% |
| CYP3A4 substrate | + | 0.5919 | 59.19% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8812 | 88.12% |
| CYP2C9 inhibition | - | 0.5972 | 59.72% |
| CYP2C19 inhibition | - | 0.6713 | 67.13% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.7287 | 72.87% |
| CYP2C8 inhibition | - | 0.9402 | 94.02% |
| CYP inhibitory promiscuity | - | 0.9377 | 93.77% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6195 | 61.95% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8889 | 88.89% |
| Skin irritation | + | 0.5918 | 59.18% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5166 | 51.66% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5968 | 59.68% |
| skin sensitisation | - | 0.7273 | 72.73% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6363 | 63.63% |
| Acute Oral Toxicity (c) | I | 0.3665 | 36.65% |
| Estrogen receptor binding | + | 0.7929 | 79.29% |
| Androgen receptor binding | + | 0.5499 | 54.99% |
| Thyroid receptor binding | + | 0.7442 | 74.42% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | + | 0.5708 | 57.08% |
| PPAR gamma | - | 0.6415 | 64.15% |
| Honey bee toxicity | - | 0.8619 | 86.19% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 | 97.76% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.41% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.65% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.73% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.26% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.67% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.87% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.26% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.47% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.10% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.51% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.69% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.64% | 82.69% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.48% | 95.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.07% | 92.88% |
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 | 146683349 |
| LOTUS | LTS0049362 |
| wikiData | Q104973834 |