(3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde
| Internal ID | 3251d0b1-5320-46f1-86b8-8efb8173cbb9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde |
| SMILES (Canonical) | CC(C)C1=C2C3=CC=C(CC(C3(CCC2(CC1)C)C)OC4C(C(C(CO4)O)O)O)C=O |
| SMILES (Isomeric) | CC(C)C1=C2C3=CC=C(C[C@@H](C3(CC[C@]2(CC1)C)C)OC4[C@@H](C([C@@H](CO4)O)O)O)C=O |
| InChI | InChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3/t18-,19+,21?,22-,23?,24-,25?/m1/s1 |
| InChI Key | LPPCHLAEVDUIIW-AQDNRACSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O6 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/0fff4230-85ca-11ee-9176-ad3d1df7dadf.jpg "2D Structure of (3aR,6S)-3a,5a-dimethyl-1-propan-2-yl-6-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9300 | 93.00% |
| Caco-2 | - | 0.5988 | 59.88% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8255 | 82.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8422 | 84.22% |
| OATP1B3 inhibitior | + | 0.8898 | 88.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7318 | 73.18% |
| BSEP inhibitior | - | 0.5990 | 59.90% |
| P-glycoprotein inhibitior | - | 0.6879 | 68.79% |
| P-glycoprotein substrate | - | 0.5973 | 59.73% |
| CYP3A4 substrate | + | 0.6636 | 66.36% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.9250 | 92.50% |
| CYP2C9 inhibition | - | 0.7234 | 72.34% |
| CYP2C19 inhibition | - | 0.8488 | 84.88% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.7639 | 76.39% |
| CYP2C8 inhibition | + | 0.4530 | 45.30% |
| CYP inhibitory promiscuity | - | 0.9447 | 94.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6628 | 66.28% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9726 | 97.26% |
| Skin irritation | - | 0.5177 | 51.77% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6453 | 64.53% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5697 | 56.97% |
| skin sensitisation | - | 0.8651 | 86.51% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7290 | 72.90% |
| Acute Oral Toxicity (c) | III | 0.5076 | 50.76% |
| Estrogen receptor binding | + | 0.6848 | 68.48% |
| Androgen receptor binding | + | 0.5248 | 52.48% |
| Thyroid receptor binding | + | 0.5841 | 58.41% |
| Glucocorticoid receptor binding | + | 0.6857 | 68.57% |
| Aromatase binding | + | 0.6181 | 61.81% |
| PPAR gamma | - | 0.5517 | 55.17% |
| Honey bee toxicity | - | 0.7219 | 72.19% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.28% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.05% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.91% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.10% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.73% | 91.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.21% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.92% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.52% | 97.50% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.09% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.81% | 97.14% |
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 | 5317177 |
| LOTUS | LTS0008953 |
| wikiData | Q105155303 |