Zythiostromic acid C
| Internal ID | fd59311d-f48b-4568-afe5-e52e30f217af |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 4-carboxy steroids |
| IUPAC Name | (1S,2R,4aR,4bR,8S,8aS,9S,10aS)-8-ethenyl-2,8a,9,10a-tetrahydroxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,9,10-octahydro-2H-phenanthrene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O6/c1-5-12-11(2)6-7-13-17(3)9-8-14(21)18(4,16(23)24)19(17,25)10-15(22)20(12,13)26/h5,12-15,21-22,25-26H,1-2,6-10H2,3-4H3,(H,23,24)/t12-,13+,14+,15-,17+,18+,19-,20+/m0/s1 |
| InChI Key | DOOJPBCOLMBTDD-IBOBKPCDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| (1S,2R,4aR,4bR,8S,8aS,9S,10aS)-8-ethenyl-2,8a,9,10a-tetrahydroxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,9,10-octahydro-2H-phenanthrene-1-carboxylic acid |
| Zythiostromate C |
| RefChem:196306 |
| CHEBI:217674 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9579 | 95.79% |
| Caco-2 | - | 0.6280 | 62.80% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7399 | 73.99% |
| OATP2B1 inhibitior | - | 0.8650 | 86.50% |
| OATP1B1 inhibitior | + | 0.8904 | 89.04% |
| OATP1B3 inhibitior | - | 0.2394 | 23.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6978 | 69.78% |
| BSEP inhibitior | - | 0.6209 | 62.09% |
| P-glycoprotein inhibitior | - | 0.8314 | 83.14% |
| P-glycoprotein substrate | - | 0.7777 | 77.77% |
| CYP3A4 substrate | + | 0.6442 | 64.42% |
| CYP2C9 substrate | - | 0.8101 | 81.01% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.8269 | 82.69% |
| CYP2C9 inhibition | - | 0.8831 | 88.31% |
| CYP2C19 inhibition | - | 0.8621 | 86.21% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.8505 | 85.05% |
| CYP2C8 inhibition | - | 0.6606 | 66.06% |
| CYP inhibitory promiscuity | - | 0.9747 | 97.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6365 | 63.65% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9100 | 91.00% |
| Skin irritation | + | 0.5828 | 58.28% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5535 | 55.35% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6987 | 69.87% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6182 | 61.82% |
| Acute Oral Toxicity (c) | I | 0.3866 | 38.66% |
| Estrogen receptor binding | + | 0.7656 | 76.56% |
| Androgen receptor binding | + | 0.6581 | 65.81% |
| Thyroid receptor binding | + | 0.6758 | 67.58% |
| Glucocorticoid receptor binding | + | 0.7851 | 78.51% |
| Aromatase binding | + | 0.6636 | 66.36% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8284 | 82.84% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9953 | 99.53% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.32% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.16% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.34% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.18% | 91.19% |
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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| PubChem | 146684331 |
| LOTUS | LTS0033192 |
| wikiData | Q104986113 |