Neoverrucosan-5beta,9beta-diol
| Internal ID | f165755b-3cfa-434e-82db-f2c29f4dd46c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,2R,3S,6S,7S,9R,11R,12S,14S)-6,9,12-trimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecane-7,11-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O2/c1-11(2)12-6-7-19(4)14(21)9-18(3)10-15(22)20(5)8-13(20)17(18)16(12)19/h11-17,21-22H,6-10H2,1-5H3/t12-,13-,14-,15+,16+,17+,18-,19+,20-/m0/s1 |
| InChI Key | AETSXIGZEHSKGX-OUBCPKIQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.4878 | 48.78% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5153 | 51.53% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9502 | 95.02% |
| OATP1B3 inhibitior | + | 0.9498 | 94.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8490 | 84.90% |
| P-glycoprotein inhibitior | - | 0.8887 | 88.87% |
| P-glycoprotein substrate | - | 0.8091 | 80.91% |
| CYP3A4 substrate | + | 0.5998 | 59.98% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.8885 | 88.85% |
| CYP2C9 inhibition | - | 0.7114 | 71.14% |
| CYP2C19 inhibition | - | 0.7846 | 78.46% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | + | 0.6477 | 64.77% |
| CYP2C8 inhibition | - | 0.9068 | 90.68% |
| CYP inhibitory promiscuity | - | 0.8745 | 87.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6049 | 60.49% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.5289 | 52.89% |
| Skin irritation | + | 0.5343 | 53.43% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | - | 0.7128 | 71.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6216 | 62.16% |
| skin sensitisation | - | 0.5702 | 57.02% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7865 | 78.65% |
| Acute Oral Toxicity (c) | III | 0.7231 | 72.31% |
| Estrogen receptor binding | + | 0.8369 | 83.69% |
| Androgen receptor binding | + | 0.6434 | 64.34% |
| Thyroid receptor binding | + | 0.7713 | 77.13% |
| Glucocorticoid receptor binding | + | 0.7175 | 71.75% |
| Aromatase binding | + | 0.6692 | 66.92% |
| PPAR gamma | - | 0.6701 | 67.01% |
| Honey bee toxicity | - | 0.8429 | 84.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9547 | 95.47% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.02% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.64% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.39% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.41% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.02% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.44% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.23% | 98.10% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.14% | 85.31% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.85% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.19% | 97.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.39% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.10% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.02% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 85.60% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.22% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.42% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.04% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.99% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.27% | 95.38% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.04% | 95.71% |
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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| There are no matching plants. |
| PubChem | 11088103 |
| LOTUS | LTS0075221 |
| wikiData | Q77422128 |