(3S,3aS,5aS,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,6,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-7-one
| Internal ID | df70fb66-893b-4cf1-bc86-b7589149e1c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3S,3aS,5aS,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,6,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-7-one |
| SMILES (Canonical) | CC1=CCC2C3C(=CC(C3(CCC2(CC1=O)C)C)O)C(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@H]3C(=C[C@@H]([C@]3(CC[C@]2(CC1=O)C)C)O)C(C)C |
| InChI | InChI=1S/C20H30O2/c1-12(2)14-10-17(22)20(5)9-8-19(4)11-16(21)13(3)6-7-15(19)18(14)20/h6,10,12,15,17-18,22H,7-9,11H2,1-5H3/t15-,17+,18-,19+,20-/m1/s1 |
| InChI Key | LNHJZZJINJOOJE-MTEHYEEQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,5aS,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,6,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/f026e010-8535-11ee-9a19-a35c91a4a9b7.jpg "2D Structure of (3S,3aS,5aS,10aR,10bS)-3-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,6,10,10a,10b-hexahydro-3H-cyclohepta[e]inden-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.8187 | 81.87% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7161 | 71.61% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8731 | 87.31% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6094 | 60.94% |
| P-glycoprotein inhibitior | - | 0.8045 | 80.45% |
| P-glycoprotein substrate | - | 0.8025 | 80.25% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8163 | 81.63% |
| CYP2C9 inhibition | - | 0.7886 | 78.86% |
| CYP2C19 inhibition | - | 0.7509 | 75.09% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | - | 0.6530 | 65.30% |
| CYP2C8 inhibition | - | 0.9299 | 92.99% |
| CYP inhibitory promiscuity | - | 0.8569 | 85.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5283 | 52.83% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8221 | 82.21% |
| Skin irritation | + | 0.7284 | 72.84% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.6460 | 64.60% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7732 | 77.32% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5791 | 57.91% |
| skin sensitisation | + | 0.6386 | 63.86% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6201 | 62.01% |
| Acute Oral Toxicity (c) | III | 0.6730 | 67.30% |
| Estrogen receptor binding | - | 0.5558 | 55.58% |
| Androgen receptor binding | + | 0.5490 | 54.90% |
| Thyroid receptor binding | + | 0.6683 | 66.83% |
| Glucocorticoid receptor binding | - | 0.5457 | 54.57% |
| Aromatase binding | - | 0.6412 | 64.12% |
| PPAR gamma | - | 0.6666 | 66.66% |
| Honey bee toxicity | - | 0.7900 | 79.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.47% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.94% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.68% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.07% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.64% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.83% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.59% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.81% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.83% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.64% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.33% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.18% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.00% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101195774 |
| LOTUS | LTS0170317 |
| wikiData | Q105154340 |