(2S,3S,4R,4aS,8aR)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol
| Internal ID | 74cc10f9-a5ac-4cd0-a9a1-cd07815cbbf2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S,3S,4R,4aS,8aR)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol |
| SMILES (Canonical) | CC(=CCC1C2(CCCC(C2CC(C1(C)O)O)(C)C)C)C=C |
| SMILES (Isomeric) | C/C(=C\C[C@@H]1[C@]2(CCCC([C@H]2C[C@@H]([C@@]1(C)O)O)(C)C)C)/C=C |
| InChI | InChI=1S/C20H34O2/c1-7-14(2)9-10-15-19(5)12-8-11-18(3,4)16(19)13-17(21)20(15,6)22/h7,9,15-17,21-22H,1,8,10-13H2,2-6H3/b14-9+/t15-,16-,17+,19-,20+/m1/s1 |
| InChI Key | MVPAUVKWONUNAG-WNYXHRLPSA-N |
| Popularity | 0 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 | 5.40 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,4aS,8aR)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2a608c60-83b4-11ee-b7b5-cf6d0d276061.jpg "2D Structure of (2S,3S,4R,4aS,8aR)-3,4a,8,8-tetramethyl-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalene-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.6726 | 67.26% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5795 | 57.95% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8875 | 88.75% |
| OATP1B3 inhibitior | + | 0.9543 | 95.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6540 | 65.40% |
| P-glycoprotein inhibitior | - | 0.8900 | 89.00% |
| P-glycoprotein substrate | - | 0.8043 | 80.43% |
| CYP3A4 substrate | + | 0.6176 | 61.76% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.7876 | 78.76% |
| CYP3A4 inhibition | - | 0.7358 | 73.58% |
| CYP2C9 inhibition | - | 0.8750 | 87.50% |
| CYP2C19 inhibition | - | 0.6001 | 60.01% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.8631 | 86.31% |
| CYP2C8 inhibition | - | 0.7047 | 70.47% |
| CYP inhibitory promiscuity | - | 0.7958 | 79.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6995 | 69.95% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | - | 0.5373 | 53.73% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6942 | 69.42% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | + | 0.5276 | 52.76% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7842 | 78.42% |
| Acute Oral Toxicity (c) | III | 0.7497 | 74.97% |
| Estrogen receptor binding | + | 0.6458 | 64.58% |
| Androgen receptor binding | - | 0.6154 | 61.54% |
| Thyroid receptor binding | + | 0.5322 | 53.22% |
| Glucocorticoid receptor binding | + | 0.5984 | 59.84% |
| Aromatase binding | + | 0.5397 | 53.97% |
| PPAR gamma | + | 0.6137 | 61.37% |
| Honey bee toxicity | - | 0.7345 | 73.45% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 | 96.83% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.54% | 97.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.22% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.72% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 85.51% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.75% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.05% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.99% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.42% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.63% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.88% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162949319 |
| LOTUS | LTS0231627 |
| wikiData | Q105311101 |