(3S,3aS,4S,6S,7S,7aR)-3-benzyl-7-[(E,4S,5R,6R)-5,6-dihydroxy-4-methylhept-1-enyl]-6,7a-dihydroxy-4-methyl-5-methylidene-2,3,3a,4,6,7-hexahydroisoindol-1-one
| Internal ID | 79b68a39-abba-4c45-a0a7-0dc9c0dd7f9f |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles |
| IUPAC Name | (3S,3aS,4S,6S,7S,7aR)-3-benzyl-7-[(E,4S,5R,6R)-5,6-dihydroxy-4-methylhept-1-enyl]-6,7a-dihydroxy-4-methyl-5-methylidene-2,3,3a,4,6,7-hexahydroisoindol-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H35NO5/c1-14(22(28)17(4)27)9-8-12-19-23(29)16(3)15(2)21-20(26-24(30)25(19,21)31)13-18-10-6-5-7-11-18/h5-8,10-12,14-15,17,19-23,27-29,31H,3,9,13H2,1-2,4H3,(H,26,30)/b12-8+/t14-,15+,17+,19-,20-,21-,22+,23+,25-/m0/s1 |
| InChI Key | PQJSBGAESXRXQB-SFPWJMFOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H35NO5 |
| Molecular Weight | 429.50 g/mol |
| Exact Mass | 429.25152322 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,4S,6S,7S,7aR)-3-benzyl-7-[(E,4S,5R,6R)-5,6-dihydroxy-4-methylhept-1-enyl]-6,7a-dihydroxy-4-methyl-5-methylidene-2,3,3a,4,6,7-hexahydroisoindol-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/99eeb220-853f-11ee-a493-1d255f5f7664.jpg "2D Structure of (3S,3aS,4S,6S,7S,7aR)-3-benzyl-7-[(E,4S,5R,6R)-5,6-dihydroxy-4-methylhept-1-enyl]-6,7a-dihydroxy-4-methyl-5-methylidene-2,3,3a,4,6,7-hexahydroisoindol-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9672 | 96.72% |
| Caco-2 | - | 0.7941 | 79.41% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.6160 | 61.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8579 | 85.79% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7277 | 72.77% |
| P-glycoprotein inhibitior | - | 0.7822 | 78.22% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6338 | 63.38% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8175 | 81.75% |
| CYP3A4 inhibition | - | 0.8883 | 88.83% |
| CYP2C9 inhibition | - | 0.7511 | 75.11% |
| CYP2C19 inhibition | - | 0.7469 | 74.69% |
| CYP2D6 inhibition | - | 0.8815 | 88.15% |
| CYP1A2 inhibition | - | 0.8262 | 82.62% |
| CYP2C8 inhibition | - | 0.5720 | 57.20% |
| CYP inhibitory promiscuity | + | 0.6884 | 68.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5186 | 51.86% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | - | 0.7523 | 75.23% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5979 | 59.79% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5608 | 56.08% |
| skin sensitisation | - | 0.8156 | 81.56% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8338 | 83.38% |
| Acute Oral Toxicity (c) | III | 0.3882 | 38.82% |
| Estrogen receptor binding | + | 0.6464 | 64.64% |
| Androgen receptor binding | + | 0.5591 | 55.91% |
| Thyroid receptor binding | + | 0.5336 | 53.36% |
| Glucocorticoid receptor binding | + | 0.6914 | 69.14% |
| Aromatase binding | + | 0.6850 | 68.50% |
| PPAR gamma | + | 0.6158 | 61.58% |
| Honey bee toxicity | - | 0.7484 | 74.84% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9033 | 90.33% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.32% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.19% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.04% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.64% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.91% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.69% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.61% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.81% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
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 | 162953814 |
| LOTUS | LTS0273876 |
| wikiData | Q105213260 |