(3R)-7-[2-[(5aR,6R,7S,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-3-hydroxy-3,8,8-trimethyl-1,2,3a,4,7,8a-hexahydroazulene-6-carbaldehyde
| Internal ID | dd6488c0-8445-498f-8ddc-51df54de8883 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R)-7-[2-[(5aR,6R,7S,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-3-hydroxy-3,8,8-trimethyl-1,2,3a,4,7,8a-hexahydroazulene-6-carbaldehyde |
| SMILES (Canonical) | CC1(C2CCC(C2CC=C(C1CCC3C4(CCC(=O)C(OC4CCC3(C)O)(C)C)C)C=O)(C)O)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C(O[C@@H]1CC[C@]([C@@H]2CCC3C(=CCC4C(C3(C)C)CC[C@@]4(C)O)C=O)(C)O)(C)C |
| InChI | InChI=1S/C30H48O5/c1-26(2)20(19(18-31)8-9-22-21(26)12-16-29(22,6)33)10-11-23-28(5)15-13-24(32)27(3,4)35-25(28)14-17-30(23,7)34/h8,18,20-23,25,33-34H,9-17H2,1-7H3/t20?,21?,22?,23-,25-,28-,29-,30+/m1/s1 |
| InChI Key | KZMOSVHCAINXLS-GGRPBLHXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O5 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3R)-7-[2-[(5aR,6R,7S,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-3-hydroxy-3,8,8-trimethyl-1,2,3a,4,7,8a-hexahydroazulene-6-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/45a6a850-861b-11ee-b617-cd291f7f9615.jpg "2D Structure of (3R)-7-[2-[(5aR,6R,7S,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-3-hydroxy-3,8,8-trimethyl-1,2,3a,4,7,8a-hexahydroazulene-6-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.7128 | 71.28% |
| Blood Brain Barrier | + | 0.5888 | 58.88% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7167 | 71.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8314 | 83.14% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7718 | 77.18% |
| P-glycoprotein inhibitior | - | 0.4351 | 43.51% |
| P-glycoprotein substrate | - | 0.6429 | 64.29% |
| CYP3A4 substrate | + | 0.6795 | 67.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.6031 | 60.31% |
| CYP2C9 inhibition | - | 0.7052 | 70.52% |
| CYP2C19 inhibition | - | 0.7920 | 79.20% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.7943 | 79.43% |
| CYP2C8 inhibition | + | 0.5785 | 57.85% |
| CYP inhibitory promiscuity | - | 0.8820 | 88.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6768 | 67.68% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9508 | 95.08% |
| Skin irritation | + | 0.5659 | 56.59% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5048 | 50.48% |
| skin sensitisation | - | 0.7042 | 70.42% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5710 | 57.10% |
| Acute Oral Toxicity (c) | III | 0.4396 | 43.96% |
| Estrogen receptor binding | + | 0.6932 | 69.32% |
| Androgen receptor binding | + | 0.6678 | 66.78% |
| Thyroid receptor binding | + | 0.6459 | 64.59% |
| Glucocorticoid receptor binding | + | 0.7931 | 79.31% |
| Aromatase binding | + | 0.6676 | 66.76% |
| PPAR gamma | + | 0.6437 | 64.37% |
| Honey bee toxicity | - | 0.7929 | 79.29% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 | 97.99% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.65% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.28% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.56% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.69% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.89% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.46% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.44% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.29% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.23% | 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 | 16736857 |
| LOTUS | LTS0040122 |
| wikiData | Q105148337 |