Asperophiobolin K
| Internal ID | 4fe00dd1-7c83-49d7-962d-8cc0cb5003d0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | (1R,3R,4R,6R,7S,8E,11S,12R)-3,6-dihydroxy-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde |
| SMILES (Canonical) | CC1CC(C2C1(CC3(CCC(C3CC=C2C=O)C(C)C=CC=C(C)C)C)O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H]([C@H]/2[C@]1(C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)/C=C\C=C(C)C)C)O)O |
| InChI | InChI=1S/C25H38O3/c1-16(2)7-6-8-17(3)20-11-12-24(5)15-25(28)18(4)13-22(27)23(25)19(14-26)9-10-21(20)24/h6-9,14,17-18,20-23,27-28H,10-13,15H2,1-5H3/b8-6-,19-9-/t17-,18+,20+,21-,22+,23-,24+,25+/m0/s1 |
| InChI Key | UBNPMTQHPOHFMQ-TUSYHOFKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O3 |
| Molecular Weight | 386.60 g/mol |
| Exact Mass | 386.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| Asperophiobolin K |
| BDBM50523071 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.5762 | 57.62% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6078 | 60.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8360 | 83.60% |
| OATP1B3 inhibitior | + | 0.9083 | 90.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7373 | 73.73% |
| P-glycoprotein inhibitior | - | 0.5270 | 52.70% |
| P-glycoprotein substrate | + | 0.5368 | 53.68% |
| CYP3A4 substrate | + | 0.6616 | 66.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8620 | 86.20% |
| CYP3A4 inhibition | - | 0.8440 | 84.40% |
| CYP2C9 inhibition | - | 0.7265 | 72.65% |
| CYP2C19 inhibition | - | 0.8170 | 81.70% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.6987 | 69.87% |
| CYP2C8 inhibition | - | 0.6511 | 65.11% |
| CYP inhibitory promiscuity | - | 0.8618 | 86.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5106 | 51.06% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9836 | 98.36% |
| Skin irritation | + | 0.6477 | 64.77% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8228 | 82.28% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5365 | 53.65% |
| skin sensitisation | - | 0.5880 | 58.80% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6042 | 60.42% |
| Acute Oral Toxicity (c) | I | 0.4622 | 46.22% |
| Estrogen receptor binding | + | 0.8672 | 86.72% |
| Androgen receptor binding | + | 0.6802 | 68.02% |
| Thyroid receptor binding | + | 0.7464 | 74.64% |
| Glucocorticoid receptor binding | + | 0.7195 | 71.95% |
| Aromatase binding | + | 0.5630 | 56.30% |
| PPAR gamma | + | 0.5589 | 55.89% |
| Honey bee toxicity | - | 0.6630 | 66.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9636 | 96.36% |
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 | 97.54% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.54% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.67% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.31% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.05% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.97% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.73% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.95% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.55% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.49% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.29% | 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 | 145721170 |
| LOTUS | LTS0236356 |
| wikiData | Q105269515 |