Cladosporitin B
| Internal ID | 574fccb9-19dd-4fc5-a28e-cdbd3d3583ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S,4S)-3-[(1S,2S,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-[(4-hydroxyphenyl)methyl]pyrrolidine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H43NO4/c1-7-18(2)14-20(4)26-21(5)17-32(6)16-19(3)8-13-25(32)28(26)29(35)27-24(30(36)33-31(27)37)15-22-9-11-23(34)12-10-22/h9-12,14,17-19,24-28,34H,7-8,13,15-16H2,1-6H3,(H,33,36,37)/b20-14+/t18?,19-,24+,25+,26+,27+,28+,32+/m1/s1 |
| InChI Key | XZUHHLLNQRAXGH-ZEOUEQRASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H43NO4 |
| Molecular Weight | 505.70 g/mol |
| Exact Mass | 505.31920885 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| (3S,4S)-3-[(1S,2S,4aR,6R,8aS)-3,4a,6-trimethyl-2-[(E)-4-methylhex-2-en-2-yl]-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl]-4-[(4-hydroxyphenyl)methyl]pyrrolidine-2,5-dione |
| (3S,4S)-3-((1S,2S,4aR,6R,8aS)-3,4a,6-trimethyl-2-((E)-4-methylhex-2-en-2-yl)-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl)-4-((4-hydroxyphenyl)methyl)pyrrolidine-2,5-dione |
| RefChem:126737 |
| CHEBI:207713 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | - | 0.7097 | 70.97% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5805 | 58.05% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.7922 | 79.22% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6822 | 68.22% |
| BSEP inhibitior | + | 0.9932 | 99.32% |
| P-glycoprotein inhibitior | + | 0.8100 | 81.00% |
| P-glycoprotein substrate | + | 0.7186 | 71.86% |
| CYP3A4 substrate | + | 0.6961 | 69.61% |
| CYP2C9 substrate | - | 0.5680 | 56.80% |
| CYP2D6 substrate | - | 0.7978 | 79.78% |
| CYP3A4 inhibition | + | 0.5592 | 55.92% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5513 | 55.13% |
| CYP2D6 inhibition | - | 0.8596 | 85.96% |
| CYP1A2 inhibition | + | 0.5484 | 54.84% |
| CYP2C8 inhibition | + | 0.6470 | 64.70% |
| CYP inhibitory promiscuity | + | 0.7626 | 76.26% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5198 | 51.98% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9650 | 96.50% |
| Skin irritation | - | 0.7391 | 73.91% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7942 | 79.42% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8435 | 84.35% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7619 | 76.19% |
| Acute Oral Toxicity (c) | III | 0.4787 | 47.87% |
| Estrogen receptor binding | + | 0.7668 | 76.68% |
| Androgen receptor binding | + | 0.7708 | 77.08% |
| Thyroid receptor binding | + | 0.5585 | 55.85% |
| Glucocorticoid receptor binding | + | 0.8507 | 85.07% |
| Aromatase binding | + | 0.5838 | 58.38% |
| PPAR gamma | + | 0.8320 | 83.20% |
| Honey bee toxicity | - | 0.7704 | 77.04% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 98.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.82% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.34% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.12% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.79% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.20% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.75% | 90.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.60% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.24% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.05% | 83.10% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.44% | 94.80% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.60% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.19% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.09% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.21% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.46% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.92% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.89% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.81% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.27% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682881 |
| LOTUS | LTS0228214 |
| wikiData | Q105345184 |