cespitularin C
| Internal ID | f607d880-0856-461b-81ca-24f6a4a6b819 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2R,4E,11R)-4,14,15,15-tetramethyl-8-methylidenebicyclo[9.3.1]pentadeca-1(14),4-dien-2-ol |
| SMILES (Canonical) | CC1=C2C(CC(=CCCC(=C)CCC(C2(C)C)CC1)C)O |
| SMILES (Isomeric) | CC1=C2[C@@H](C/C(=C/CCC(=C)CC[C@@H](C2(C)C)CC1)/C)O |
| InChI | InChI=1S/C20H32O/c1-14-7-6-8-15(2)13-18(21)19-16(3)10-12-17(11-9-14)20(19,4)5/h8,17-18,21H,1,6-7,9-13H2,2-5H3/b15-8+/t17-,18-/m1/s1 |
| InChI Key | BVJVBWNCZZIHMV-ZGOKVMRMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL491387 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.8922 | 89.22% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6014 | 60.14% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9397 | 93.97% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5681 | 56.81% |
| P-glycoprotein inhibitior | - | 0.7805 | 78.05% |
| P-glycoprotein substrate | - | 0.8136 | 81.36% |
| CYP3A4 substrate | + | 0.5409 | 54.09% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7558 | 75.58% |
| CYP3A4 inhibition | - | 0.8604 | 86.04% |
| CYP2C9 inhibition | - | 0.7142 | 71.42% |
| CYP2C19 inhibition | - | 0.6523 | 65.23% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.7420 | 74.20% |
| CYP2C8 inhibition | - | 0.6073 | 60.73% |
| CYP inhibitory promiscuity | - | 0.8872 | 88.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6099 | 60.99% |
| Eye corrosion | - | 0.9561 | 95.61% |
| Eye irritation | - | 0.6131 | 61.31% |
| Skin irritation | + | 0.7405 | 74.05% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.7578 | 75.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7234 | 72.34% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.7192 | 71.92% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5661 | 56.61% |
| Acute Oral Toxicity (c) | III | 0.8816 | 88.16% |
| Estrogen receptor binding | - | 0.5625 | 56.25% |
| Androgen receptor binding | - | 0.7132 | 71.32% |
| Thyroid receptor binding | + | 0.5194 | 51.94% |
| Glucocorticoid receptor binding | + | 0.5667 | 56.67% |
| Aromatase binding | + | 0.6057 | 60.57% |
| PPAR gamma | - | 0.5568 | 55.68% |
| Honey bee toxicity | - | 0.8954 | 89.54% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9730 | 97.30% |
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 | 90.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.15% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.87% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.65% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.53% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.92% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.77% | 99.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.51% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10017010 |
| LOTUS | LTS0174686 |
| wikiData | Q104946610 |