Sclarene
| Internal ID | abac761e-93d7-41ee-9ca0-1c42720ecbbe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-(3-methylidenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CCC(=C)C=C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CCC(=C)C=C)(C)C |
| InChI | InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1 |
| InChI Key | KYLKKZSVPLUGCC-CMKODMSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.31 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (+)-sclarene |
| Iso-biformene |
| labda-8(17),13(16),14-triene |
| 511-02-4 |
| 95E3AV9Y7E |
| UNII-95E3AV9Y7E |
| Sclaren |
| Delta(8,17.13,16.14)-labdatriene |
| Naphthalene, decahydro-1,1,4a-trimethyl-6-methylene-5-(3-methylene-4-penten-1-yl)-, (4aS,5S,8aS)- |
| (4aS,5S,8aS)-1,1,4a-trimethyl-6-methylene-5-(3-methylenepent-4-en-1-yl)decahydronaphthalene |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.8419 | 84.19% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6232 | 62.32% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8462 | 84.62% |
| OATP1B3 inhibitior | - | 0.2392 | 23.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8527 | 85.27% |
| P-glycoprotein inhibitior | - | 0.7969 | 79.69% |
| P-glycoprotein substrate | - | 0.8667 | 86.67% |
| CYP3A4 substrate | + | 0.5715 | 57.15% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.7625 | 76.25% |
| CYP3A4 inhibition | - | 0.8148 | 81.48% |
| CYP2C9 inhibition | - | 0.7540 | 75.40% |
| CYP2C19 inhibition | - | 0.6328 | 63.28% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.7950 | 79.50% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5824 | 58.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5194 | 51.94% |
| Eye corrosion | - | 0.9512 | 95.12% |
| Eye irritation | - | 0.6369 | 63.69% |
| Skin irritation | - | 0.6835 | 68.35% |
| Skin corrosion | - | 0.9654 | 96.54% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7905 | 79.05% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6423 | 64.23% |
| skin sensitisation | + | 0.8377 | 83.77% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4759 | 47.59% |
| Acute Oral Toxicity (c) | III | 0.7955 | 79.55% |
| Estrogen receptor binding | + | 0.5373 | 53.73% |
| Androgen receptor binding | - | 0.4831 | 48.31% |
| Thyroid receptor binding | - | 0.5101 | 51.01% |
| Glucocorticoid receptor binding | + | 0.6413 | 64.13% |
| Aromatase binding | - | 0.4889 | 48.89% |
| PPAR gamma | + | 0.5203 | 52.03% |
| Honey bee toxicity | - | 0.8562 | 85.62% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.13% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.78% | 97.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 88.76% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.87% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.24% | 82.69% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.15% | 91.49% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.75% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.42% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.88% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.07% | 95.89% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.50% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.64% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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