Cespitularin H
| Internal ID | 682bc95d-0dfa-4847-997f-3fd2c43c2ae0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (3S,4S,8E,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-11-5-6-13-7-8-15-17(20(13,3)4)19(23)16(18(15)22)12(2)10-14(21)9-11/h5,12-13,16,18,22H,6-10H2,1-4H3/b11-5+/t12-,13+,16-,18-/m0/s1 |
| InChI Key | AXOPQHQNFSMCKW-MNTHUZLMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL485069 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.8491 | 84.91% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8255 | 82.55% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6166 | 61.66% |
| P-glycoprotein inhibitior | - | 0.8560 | 85.60% |
| P-glycoprotein substrate | - | 0.6701 | 67.01% |
| CYP3A4 substrate | + | 0.6247 | 62.47% |
| CYP2C9 substrate | - | 0.6830 | 68.30% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | - | 0.8368 | 83.68% |
| CYP2C9 inhibition | - | 0.7059 | 70.59% |
| CYP2C19 inhibition | - | 0.7786 | 77.86% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.7303 | 73.03% |
| CYP2C8 inhibition | - | 0.7910 | 79.10% |
| CYP inhibitory promiscuity | - | 0.8971 | 89.71% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4671 | 46.71% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.9377 | 93.77% |
| Skin irritation | + | 0.6243 | 62.43% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6657 | 66.57% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | - | 0.5424 | 54.24% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5749 | 57.49% |
| Acute Oral Toxicity (c) | III | 0.4972 | 49.72% |
| Estrogen receptor binding | - | 0.5864 | 58.64% |
| Androgen receptor binding | - | 0.5889 | 58.89% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6722 | 67.22% |
| Aromatase binding | - | 0.6067 | 60.67% |
| PPAR gamma | - | 0.5980 | 59.80% |
| Honey bee toxicity | - | 0.8536 | 85.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9740 | 97.40% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.16% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.03% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.84% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.71% | 93.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.36% | 86.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.88% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.63% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44575971 |
| LOTUS | LTS0256349 |
| wikiData | Q104920688 |