Cacospongin D
| Internal ID | e812f873-3b35-4548-bf66-8fb8bf64cdf2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 3-[(2E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6-dienyl]-4-hydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O3/c1-19(11-13-22-18-23(26(29)30)14-16-25(22)28)8-6-9-20(2)12-15-24-21(3)10-7-17-27(24,4)5/h9,11,14,16,18,28H,6-8,10,12-13,15,17H2,1-5H3,(H,29,30)/b19-11+,20-9+ |
| InChI Key | QQJLPYXRXOCODZ-ZQYJZOSASA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H38O3 |
| Molecular Weight | 410.60 g/mol |
| Exact Mass | 410.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.61 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| CHEMBL224100 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5404 | 54.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9086 | 90.86% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8468 | 84.68% |
| OATP1B3 inhibitior | + | 0.8613 | 86.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9375 | 93.75% |
| P-glycoprotein inhibitior | + | 0.6084 | 60.84% |
| P-glycoprotein substrate | - | 0.7530 | 75.30% |
| CYP3A4 substrate | + | 0.5680 | 56.80% |
| CYP2C9 substrate | - | 0.8312 | 83.12% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.6460 | 64.60% |
| CYP2C9 inhibition | + | 0.6169 | 61.69% |
| CYP2C19 inhibition | + | 0.6470 | 64.70% |
| CYP2D6 inhibition | - | 0.8595 | 85.95% |
| CYP1A2 inhibition | - | 0.6338 | 63.38% |
| CYP2C8 inhibition | + | 0.6794 | 67.94% |
| CYP inhibitory promiscuity | - | 0.5156 | 51.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7762 | 77.62% |
| Carcinogenicity (trinary) | Non-required | 0.6620 | 66.20% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.8180 | 81.80% |
| Skin irritation | - | 0.7253 | 72.53% |
| Skin corrosion | - | 0.9806 | 98.06% |
| Ames mutagenesis | - | 0.7264 | 72.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6516 | 65.16% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.5201 | 52.01% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7611 | 76.11% |
| Acute Oral Toxicity (c) | III | 0.6420 | 64.20% |
| Estrogen receptor binding | + | 0.6301 | 63.01% |
| Androgen receptor binding | + | 0.7260 | 72.60% |
| Thyroid receptor binding | + | 0.7273 | 72.73% |
| Glucocorticoid receptor binding | + | 0.7877 | 78.77% |
| Aromatase binding | + | 0.7556 | 75.56% |
| PPAR gamma | + | 0.8285 | 82.85% |
| Honey bee toxicity | - | 0.8912 | 89.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 | 98.48% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.50% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.04% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.85% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.06% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.34% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.65% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.54% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.56% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.86% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.83% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.91% | 93.99% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.35% | 91.19% |
| CHEMBL3194 | P02766 | Transthyretin | 80.00% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10251028 |
| LOTUS | LTS0189456 |
| wikiData | Q105225855 |