Mangicol A
| Internal ID | aca984a0-0e19-473a-8b26-5b957030aaf6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | (2S,3S,4S)-5-[(1R,2S,5S,6R,7R,10R,13S,15R)-15-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol |
| SMILES (Canonical) | CC1CCC2C13C(CC(C3=CC4(C2C(CC4)(C)CC(C(C(C)(CO)O)O)O)C)C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@]13[C@@H](C[C@@H](C3=C[C@@]4([C@H]2[C@@](CC4)(C)C[C@@H]([C@@H]([C@](C)(CO)O)O)O)C)C)O |
| InChI | InChI=1S/C25H42O5/c1-14-10-19(28)25-15(2)6-7-16(25)20-22(3,11-17(14)25)8-9-23(20,4)12-18(27)21(29)24(5,30)13-26/h11,14-16,18-21,26-30H,6-10,12-13H2,1-5H3/t14-,15-,16-,18-,19+,20-,21-,22+,23+,24-,25+/m0/s1 |
| InChI Key | KJHICOOTWQEHPN-DVMFOLSNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H42O5 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| CHEMBL5205166 |
| CHEBI:156320 |
| (2S,3S,4S)-5-[(1R,2S,5S,6R,7R,10R,13S,15R)-15-Hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol |
| 5-Deoxy-5-[(3S,3aR,4R,6S,7aR,10R,10aR,10bS)-4-hydroxy-3,6,7a,10-tetramethyl-1,2,3,4,5,6,7a,8,9,10,10a,10b-dodecahydrocyclopenta[d]-s-indacen-10-yl]-2-C-methyl-L-arabinitol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | - | 0.5984 | 59.84% |
| Blood Brain Barrier | + | 0.7035 | 70.35% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5527 | 55.27% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8740 | 87.40% |
| OATP1B3 inhibitior | + | 0.9231 | 92.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5967 | 59.67% |
| BSEP inhibitior | - | 0.5149 | 51.49% |
| P-glycoprotein inhibitior | - | 0.8157 | 81.57% |
| P-glycoprotein substrate | + | 0.5627 | 56.27% |
| CYP3A4 substrate | + | 0.6872 | 68.72% |
| CYP2C9 substrate | + | 0.5904 | 59.04% |
| CYP2D6 substrate | - | 0.7725 | 77.25% |
| CYP3A4 inhibition | - | 0.9001 | 90.01% |
| CYP2C9 inhibition | - | 0.8338 | 83.38% |
| CYP2C19 inhibition | - | 0.8504 | 85.04% |
| CYP2D6 inhibition | - | 0.9277 | 92.77% |
| CYP1A2 inhibition | - | 0.8636 | 86.36% |
| CYP2C8 inhibition | + | 0.4530 | 45.30% |
| CYP inhibitory promiscuity | - | 0.9374 | 93.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7081 | 70.81% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | - | 0.5516 | 55.16% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6773 | 67.73% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5078 | 50.78% |
| skin sensitisation | - | 0.8598 | 85.98% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8777 | 87.77% |
| Acute Oral Toxicity (c) | III | 0.7102 | 71.02% |
| Estrogen receptor binding | + | 0.7243 | 72.43% |
| Androgen receptor binding | + | 0.7017 | 70.17% |
| Thyroid receptor binding | + | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.7274 | 72.74% |
| Aromatase binding | + | 0.6712 | 67.12% |
| PPAR gamma | - | 0.6254 | 62.54% |
| Honey bee toxicity | - | 0.7876 | 78.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8803 | 88.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.55% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.30% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.87% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.71% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.35% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.00% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.52% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.86% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.09% | 97.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.09% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.26% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.66% | 97.14% |
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 | 10502358 |
| LOTUS | LTS0254972 |
| wikiData | Q77624741 |