Acaulin A
| Internal ID | e88a7bd5-064e-4445-a039-0289b6a1db64 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | (1S,2S,5S,6R,7E,11S,15S,16S,19S,22E,24R,25S)-6,16,24-trihydroxy-1-[(3E,5R,6S,9R,14S)-5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl]-5,11,19,25-tetramethyl-4,10,20,26-tetraoxatricyclo[14.11.1.02,15]octacosa-7,22-diene-3,9,14,21,27,28-hexone |
| SMILES (Canonical) | CC1CCC(=O)CC(C(=O)OC(C(C=CC(=O)O1)O)C)C23C4C(C(=O)CCC(OC(=O)C=CC(C(OC4=O)C)O)C)C(C2=O)(CCC(OC(=O)C=CC(C(OC3=O)C)O)C)O |
| SMILES (Isomeric) | C[C@H]1CCC(=O)C[C@@H](C(=O)O[C@H]([C@@H](/C=C/C(=O)O1)O)C)[C@]23[C@@H]4[C@H](C(=O)CC[C@@H](OC(=O)/C=C/[C@H]([C@@H](OC4=O)C)O)C)[C@](C2=O)(CC[C@@H](OC(=O)/C=C/[C@H]([C@@H](OC3=O)C)O)C)O |
| InChI | InChI=1S/C42H54O19/c1-20-7-9-26(43)19-27(37(51)59-23(4)28(44)11-14-32(48)56-20)42-36-35(31(47)10-8-21(2)57-33(49)15-12-29(45)24(5)60-38(36)52)41(55,39(42)53)18-17-22(3)58-34(50)16-13-30(46)25(6)61-40(42)54/h11-16,20-25,27-30,35-36,44-46,55H,7-10,17-19H2,1-6H3/b14-11+,15-12+,16-13+/t20-,21-,22-,23-,24-,25-,27-,28+,29+,30+,35-,36+,41-,42-/m0/s1 |
| InChI Key | PIKVVAVNSRXTER-GLBGUGPRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H54O19 |
| Molecular Weight | 862.90 g/mol |
| Exact Mass | 862.32592949 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9626 | 96.26% |
| Caco-2 | - | 0.8588 | 85.88% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7049 | 70.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8730 | 87.30% |
| OATP1B3 inhibitior | + | 0.8768 | 87.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8858 | 88.58% |
| BSEP inhibitior | + | 0.9138 | 91.38% |
| P-glycoprotein inhibitior | + | 0.7812 | 78.12% |
| P-glycoprotein substrate | + | 0.5733 | 57.33% |
| CYP3A4 substrate | + | 0.6547 | 65.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9134 | 91.34% |
| CYP3A4 inhibition | - | 0.8721 | 87.21% |
| CYP2C9 inhibition | - | 0.9238 | 92.38% |
| CYP2C19 inhibition | - | 0.9036 | 90.36% |
| CYP2D6 inhibition | - | 0.9687 | 96.87% |
| CYP1A2 inhibition | - | 0.7581 | 75.81% |
| CYP2C8 inhibition | - | 0.7553 | 75.53% |
| CYP inhibitory promiscuity | - | 0.9896 | 98.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5330 | 53.30% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9100 | 91.00% |
| Skin irritation | + | 0.4908 | 49.08% |
| Skin corrosion | - | 0.8999 | 89.99% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3706 | 37.06% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6483 | 64.83% |
| skin sensitisation | - | 0.8741 | 87.41% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6356 | 63.56% |
| Acute Oral Toxicity (c) | I | 0.4264 | 42.64% |
| Estrogen receptor binding | + | 0.8449 | 84.49% |
| Androgen receptor binding | + | 0.7128 | 71.28% |
| Thyroid receptor binding | + | 0.5784 | 57.84% |
| Glucocorticoid receptor binding | + | 0.7604 | 76.04% |
| Aromatase binding | + | 0.6580 | 65.80% |
| PPAR gamma | + | 0.7810 | 78.10% |
| Honey bee toxicity | - | 0.8273 | 82.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9485 | 94.85% |
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 | 95.27% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.29% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.17% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.50% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.71% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.10% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.25% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.71% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.43% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.37% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591144 |
| LOTUS | LTS0234551 |
| wikiData | Q105209579 |