(3aS,4S,5R,8aS)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
| Internal ID | 6a8d2c75-88ff-45a6-9317-164dba104ba4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | (3aS,4S,5R,8aS)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol |
| SMILES (Canonical) | CC1=CCC2C1C(C(CCC2=C)C(C)(CCC=C(C)C)O)O |
| SMILES (Isomeric) | CC1=CC[C@H]2[C@@H]1[C@@H]([C@@H](CCC2=C)[C@@](C)(CCC=C(C)C)O)O |
| InChI | InChI=1S/C20H32O2/c1-13(2)7-6-12-20(5,22)17-11-9-14(3)16-10-8-15(4)18(16)19(17)21/h7-8,16-19,21-22H,3,6,9-12H2,1-2,4-5H3/t16-,17-,18-,19-,20-/m1/s1 |
| InChI Key | WSCIOJNUJRINER-LASHMREHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3aS,4S,5R,8aS)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/16665f10-85d1-11ee-adb8-fdf8abf40b9e.jpg "2D Structure of (3aS,4S,5R,8aS)-5-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.6376 | 63.76% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.6198 | 61.98% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9131 | 91.31% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5255 | 52.55% |
| P-glycoprotein inhibitior | - | 0.7733 | 77.33% |
| P-glycoprotein substrate | - | 0.8072 | 80.72% |
| CYP3A4 substrate | + | 0.5567 | 55.67% |
| CYP2C9 substrate | - | 0.7574 | 75.74% |
| CYP2D6 substrate | - | 0.7094 | 70.94% |
| CYP3A4 inhibition | - | 0.8671 | 86.71% |
| CYP2C9 inhibition | - | 0.7399 | 73.99% |
| CYP2C19 inhibition | - | 0.7089 | 70.89% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.6712 | 67.12% |
| CYP2C8 inhibition | - | 0.6393 | 63.93% |
| CYP inhibitory promiscuity | - | 0.7306 | 73.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6234 | 62.34% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.9310 | 93.10% |
| Skin irritation | + | 0.5111 | 51.11% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4044 | 40.44% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5093 | 50.93% |
| skin sensitisation | - | 0.5781 | 57.81% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5776 | 57.76% |
| Acute Oral Toxicity (c) | I | 0.5382 | 53.82% |
| Estrogen receptor binding | + | 0.5755 | 57.55% |
| Androgen receptor binding | - | 0.5134 | 51.34% |
| Thyroid receptor binding | + | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | + | 0.6936 | 69.36% |
| Aromatase binding | - | 0.7755 | 77.55% |
| PPAR gamma | - | 0.4870 | 48.70% |
| Honey bee toxicity | - | 0.7787 | 77.87% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9703 | 97.03% |
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 | 95.28% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.09% | 94.73% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 88.88% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.32% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.78% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.97% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.56% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.50% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.28% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.13% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.59% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.77% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.56% | 95.89% |
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 | 162897486 |
| LOTUS | LTS0029387 |
| wikiData | Q105311776 |