Neomangicol C
| Internal ID | c9ffb007-1c57-4d6f-9eef-ce0d89eaee84 |
| Taxonomy | Benzenoids > Tetralins |
| IUPAC Name | (2S,3S,4S)-5-[(2R,3R,4S,6S)-4-hydroxy-3,6,9,12-tetramethyl-3-tetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),8,11,13-tetraenyl]-2-methylpentane-1,2,3,4-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O5/c1-13-6-7-15-20-16(13)8-14(2)17(20)9-23(3)11-19(28)24(4,21(15)23)10-18(27)22(29)25(5,30)12-26/h6-7,18-19,21-22,26-30H,8-12H2,1-5H3/t18-,19-,21-,22-,23-,24-,25-/m0/s1 |
| InChI Key | PEQQQSBBJZXHSY-XUIKZYCZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H36O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| (2S,3S,4S)-5-[(2R,3R,4S,6S)-4-Hydroxy-3,6,9,12-tetramethyl-3-tetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),8,11,13-tetraenyl]-2-methylpentane-1,2,3,4-tetrol |
| (2S,3S,4S)-5-((2R,3R,4S,6S)-4-hydroxy-3,6,9,12-tetramethyl-3-tetracyclo(6.6.1.02,6.011,15)pentadeca-1(15),8,11,13-tetraenyl)-2-methylpentane-1,2,3,4-tetrol |
| RefChem:165297 |
| CHEBI:197705 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.5142 | 51.42% |
| Blood Brain Barrier | + | 0.6535 | 65.35% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6659 | 66.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8567 | 85.67% |
| BSEP inhibitior | - | 0.4684 | 46.84% |
| P-glycoprotein inhibitior | - | 0.7854 | 78.54% |
| P-glycoprotein substrate | + | 0.6736 | 67.36% |
| CYP3A4 substrate | + | 0.6601 | 66.01% |
| CYP2C9 substrate | + | 0.5617 | 56.17% |
| CYP2D6 substrate | - | 0.7621 | 76.21% |
| CYP3A4 inhibition | - | 0.8201 | 82.01% |
| CYP2C9 inhibition | - | 0.8425 | 84.25% |
| CYP2C19 inhibition | - | 0.7614 | 76.14% |
| CYP2D6 inhibition | - | 0.9078 | 90.78% |
| CYP1A2 inhibition | - | 0.7039 | 70.39% |
| CYP2C8 inhibition | + | 0.5781 | 57.81% |
| CYP inhibitory promiscuity | - | 0.8203 | 82.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6892 | 68.92% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9611 | 96.11% |
| Skin irritation | - | 0.6224 | 62.24% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | + | 0.5263 | 52.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4062 | 40.62% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8541 | 85.41% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6878 | 68.78% |
| Acute Oral Toxicity (c) | III | 0.6130 | 61.30% |
| Estrogen receptor binding | + | 0.8442 | 84.42% |
| Androgen receptor binding | + | 0.6803 | 68.03% |
| Thyroid receptor binding | + | 0.6574 | 65.74% |
| Glucocorticoid receptor binding | + | 0.7218 | 72.18% |
| Aromatase binding | + | 0.6557 | 65.57% |
| PPAR gamma | + | 0.5732 | 57.32% |
| Honey bee toxicity | - | 0.8127 | 81.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 | 97.69% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.31% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.31% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.83% | 97.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.61% | 89.62% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.47% | 97.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.52% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.29% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.21% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.26% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.20% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.68% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.27% | 93.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.05% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.00% | 86.33% |
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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| PubChem | 10573961 |
| LOTUS | LTS0246809 |
| wikiData | Q75053386 |