(+)-spirocochlealactone B
| Internal ID | 2ca624a8-8b89-4ac4-bf90-ea4a85e5decb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (3S,4S)-3-[2-(2,5-dihydroxyphenyl)-2-oxoethyl]-3'-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-hydroxy-3-(4-methylpent-3-enyl)spiro[chromene-4,5'-furan]-2,2'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H42O8/c1-23(2)9-6-11-25(5)12-7-13-26-21-37(45-34(26)42)30-20-28(39)15-17-33(30)44-35(43)36(37,18-8-10-24(3)4)22-32(41)29-19-27(38)14-16-31(29)40/h9-10,12,14-17,19-21,38-40H,6-8,11,13,18,22H2,1-5H3/b25-12+/t36-,37+/m1/s1 |
| InChI Key | VVROITPOWNOLCH-XTQWKZIOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H42O8 |
| Molecular Weight | 614.70 g/mol |
| Exact Mass | 614.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 7.88 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| (+)-spirocochlealactone B |
| BDBM50591619 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9718 | 97.18% |
| Caco-2 | - | 0.8287 | 82.87% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8706 | 87.06% |
| OATP2B1 inhibitior | + | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.8254 | 82.54% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8848 | 88.48% |
| P-glycoprotein substrate | - | 0.5106 | 51.06% |
| CYP3A4 substrate | + | 0.6682 | 66.82% |
| CYP2C9 substrate | - | 0.8096 | 80.96% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.6253 | 62.53% |
| CYP2C9 inhibition | - | 0.7225 | 72.25% |
| CYP2C19 inhibition | - | 0.7874 | 78.74% |
| CYP2D6 inhibition | - | 0.9064 | 90.64% |
| CYP1A2 inhibition | + | 0.5059 | 50.59% |
| CYP2C8 inhibition | + | 0.6688 | 66.88% |
| CYP inhibitory promiscuity | - | 0.6663 | 66.63% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4830 | 48.30% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.6402 | 64.02% |
| Skin corrosion | - | 0.9223 | 92.23% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7680 | 76.80% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8131 | 81.31% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6584 | 65.84% |
| Acute Oral Toxicity (c) | I | 0.5964 | 59.64% |
| Estrogen receptor binding | + | 0.8491 | 84.91% |
| Androgen receptor binding | + | 0.8065 | 80.65% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.8247 | 82.47% |
| Aromatase binding | + | 0.5853 | 58.53% |
| PPAR gamma | + | 0.6720 | 67.20% |
| Honey bee toxicity | - | 0.7836 | 78.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5853 | 58.53% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.81% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.00% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.21% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.98% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.81% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.40% | 92.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.34% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.17% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.03% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.67% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.24% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.08% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684391 |
| LOTUS | LTS0084667 |
| wikiData | Q105297821 |