Odyverdiene B
| Internal ID | dfee77bf-4618-4bbd-82c1-fa707dc0f906 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,3aR,4S,5aR,8aS,10aS,10bR,10cS)-1,4,5a,8a-tetramethyl-2,3,3a,5,6,7,8,9,10,10a,10b,10c-dodecahydro-1H-pyren-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O/c1-13-6-7-15-16-14(13)8-11-18(2)9-5-10-19(3,17(16)18)12-20(15,4)21/h13-17,21H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,18-,19+,20-/m0/s1 |
| InChI Key | QMUQTWJCAUSPCE-HUJIKHNRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7566 | 75.66% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5816 | 58.16% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8193 | 81.93% |
| P-glycoprotein inhibitior | - | 0.8560 | 85.60% |
| P-glycoprotein substrate | - | 0.8407 | 84.07% |
| CYP3A4 substrate | + | 0.6274 | 62.74% |
| CYP2C9 substrate | + | 0.6248 | 62.48% |
| CYP2D6 substrate | - | 0.7422 | 74.22% |
| CYP3A4 inhibition | - | 0.8887 | 88.87% |
| CYP2C9 inhibition | - | 0.5770 | 57.70% |
| CYP2C19 inhibition | - | 0.7905 | 79.05% |
| CYP2D6 inhibition | - | 0.9617 | 96.17% |
| CYP1A2 inhibition | - | 0.5073 | 50.73% |
| CYP2C8 inhibition | - | 0.7029 | 70.29% |
| CYP inhibitory promiscuity | - | 0.9585 | 95.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6326 | 63.26% |
| Eye corrosion | - | 0.9394 | 93.94% |
| Eye irritation | - | 0.5303 | 53.03% |
| Skin irritation | + | 0.6820 | 68.20% |
| Skin corrosion | - | 0.8095 | 80.95% |
| Ames mutagenesis | - | 0.7253 | 72.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6063 | 60.63% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5623 | 56.23% |
| skin sensitisation | + | 0.6113 | 61.13% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7890 | 78.90% |
| Acute Oral Toxicity (c) | III | 0.9022 | 90.22% |
| Estrogen receptor binding | + | 0.7136 | 71.36% |
| Androgen receptor binding | + | 0.7046 | 70.46% |
| Thyroid receptor binding | + | 0.6662 | 66.62% |
| Glucocorticoid receptor binding | + | 0.5828 | 58.28% |
| Aromatase binding | - | 0.4855 | 48.55% |
| PPAR gamma | - | 0.6862 | 68.62% |
| Honey bee toxicity | - | 0.8460 | 84.60% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8833 | 88.33% |
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 | 94.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.56% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.12% | 96.38% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.75% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.91% | 92.94% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.77% | 97.64% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.89% | 95.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.50% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.69% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.25% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.15% | 98.10% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.89% | 94.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.72% | 91.11% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.52% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585742 |
| LOTUS | LTS0000082 |
| wikiData | Q77490653 |