Curvicollide A
| Internal ID | 6572bec7-1ee7-4eec-938b-73816e97e760 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (3S,4S,5S)-3-[(1E,3E)-5-hydroxy-2,6-dimethyl-7-oxoocta-1,3-dienyl]-5-[(2E,4E)-6-(hydroxymethyl)deca-2,4-dien-2-yl]-4-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O5/c1-7-8-11-22(16-27)12-9-10-18(3)25-20(5)23(26(30)31-25)15-17(2)13-14-24(29)19(4)21(6)28/h9-10,12-15,19-20,22-25,27,29H,7-8,11,16H2,1-6H3/b12-9+,14-13+,17-15+,18-10+/t19?,20-,22?,23-,24?,25+/m0/s1 |
| InChI Key | ILWNCKYWOXQWIB-FZPOLNTBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H40O5 |
| Molecular Weight | 432.60 g/mol |
| Exact Mass | 432.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| (3S,4S,5S)-3-[(1E,3E)-5-hydroxy-2,6-dimethyl-7-oxoocta-1,3-dienyl]-5-[(2E,4E)-6-(hydroxymethyl)deca-2,4-dien-2-yl]-4-methyloxolan-2-one |
| (3S,4S,5S)-3-((1E,3E)-5-hydroxy-2,6-dimethyl-7-oxoocta-1,3-dienyl)-5-((2E,4E)-6-(hydroxymethyl)deca-2,4-dien-2-yl)-4-methyloxolan-2-one |
| RefChem:128933 |
| CHEBI:206220 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | - | 0.6336 | 63.36% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7820 | 78.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8726 | 87.26% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9559 | 95.59% |
| P-glycoprotein inhibitior | + | 0.6235 | 62.35% |
| P-glycoprotein substrate | + | 0.5932 | 59.32% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | + | 0.6297 | 62.97% |
| CYP2C9 inhibition | - | 0.7411 | 74.11% |
| CYP2C19 inhibition | - | 0.7045 | 70.45% |
| CYP2D6 inhibition | - | 0.8382 | 83.82% |
| CYP1A2 inhibition | - | 0.5689 | 56.89% |
| CYP2C8 inhibition | - | 0.7981 | 79.81% |
| CYP inhibitory promiscuity | - | 0.7953 | 79.53% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6651 | 66.51% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9469 | 94.69% |
| Skin irritation | - | 0.6234 | 62.34% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7161 | 71.61% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6224 | 62.24% |
| skin sensitisation | - | 0.8922 | 89.22% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5889 | 58.89% |
| Acute Oral Toxicity (c) | III | 0.5067 | 50.67% |
| Estrogen receptor binding | + | 0.7262 | 72.62% |
| Androgen receptor binding | - | 0.5997 | 59.97% |
| Thyroid receptor binding | + | 0.5341 | 53.41% |
| Glucocorticoid receptor binding | + | 0.6803 | 68.03% |
| Aromatase binding | + | 0.6216 | 62.16% |
| PPAR gamma | + | 0.6367 | 63.67% |
| Honey bee toxicity | - | 0.8634 | 86.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6752 | 67.52% |
| Fish aquatic toxicity | + | 0.9892 | 98.92% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.27% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.98% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.07% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.35% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.30% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.60% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.97% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.15% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.04% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.27% | 98.59% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.91% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.08% | 91.19% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.31% | 97.29% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.14% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.73% | 95.56% |
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 | 11384947 |
| LOTUS | LTS0010462 |
| wikiData | Q77479479 |