(1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol
| Internal ID | ba2ac986-b620-438e-a4f1-24df45c5e85f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1S,2Z,4R,7S,10Z,13S)-2,10-dimethyl-6-methylidene-13-prop-1-en-2-ylcyclotetradeca-2,10-diene-1,4,7-triol |
| SMILES (Canonical) | CC1=CCC(CC(C(=CC(CC(=C)C(CC1)O)O)C)O)C(=C)C |
| SMILES (Isomeric) | C/C/1=C/C[C@@H](C[C@@H](/C(=C\[C@@H](CC(=C)[C@H](CC1)O)O)/C)O)C(=C)C |
| InChI | InChI=1S/C20H32O3/c1-13(2)17-8-6-14(3)7-9-19(22)15(4)10-18(21)11-16(5)20(23)12-17/h6,11,17-23H,1,4,7-10,12H2,2-3,5H3/b14-6-,16-11-/t17-,18+,19-,20-/m0/s1 |
| InChI Key | IKHYSYOLYFYYDO-CFYLKDOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.5128 | 51.28% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6022 | 60.22% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9424 | 94.24% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8414 | 84.14% |
| P-glycoprotein inhibitior | - | 0.7602 | 76.02% |
| P-glycoprotein substrate | - | 0.6023 | 60.23% |
| CYP3A4 substrate | + | 0.5499 | 54.99% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.6170 | 61.70% |
| CYP2C9 inhibition | - | 0.8743 | 87.43% |
| CYP2C19 inhibition | - | 0.8100 | 81.00% |
| CYP2D6 inhibition | - | 0.9065 | 90.65% |
| CYP1A2 inhibition | - | 0.7258 | 72.58% |
| CYP2C8 inhibition | - | 0.7525 | 75.25% |
| CYP inhibitory promiscuity | - | 0.8761 | 87.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8228 | 82.28% |
| Carcinogenicity (trinary) | Non-required | 0.6442 | 64.42% |
| Eye corrosion | - | 0.9587 | 95.87% |
| Eye irritation | - | 0.8923 | 89.23% |
| Skin irritation | - | 0.5150 | 51.50% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4733 | 47.33% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6200 | 62.00% |
| skin sensitisation | + | 0.5632 | 56.32% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5895 | 58.95% |
| Acute Oral Toxicity (c) | III | 0.6388 | 63.88% |
| Estrogen receptor binding | + | 0.6796 | 67.96% |
| Androgen receptor binding | - | 0.6341 | 63.41% |
| Thyroid receptor binding | + | 0.5560 | 55.60% |
| Glucocorticoid receptor binding | + | 0.7202 | 72.02% |
| Aromatase binding | - | 0.5111 | 51.11% |
| PPAR gamma | + | 0.5576 | 55.76% |
| Honey bee toxicity | - | 0.8368 | 83.68% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9761 | 97.61% |
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 | 90.66% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.55% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.46% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.23% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.34% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.16% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.45% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.88% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.41% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.25% | 93.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.28% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101340302 |
| LOTUS | LTS0058306 |
| wikiData | Q105114636 |