Indosespene
| Internal ID | a15e027c-979b-4ffe-b777-efe57a3a4fd6 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (1S,2S,4aR,5S,8aR)-2-hydroxy-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO3/c1-14-8-9-19-22(2,11-10-20(25)23(19,3)21(26)27)17(14)12-15-13-24-18-7-5-4-6-16(15)18/h4-7,13,17,19-20,24-25H,1,8-12H2,2-3H3,(H,26,27)/t17-,19+,20-,22+,23-/m0/s1 |
| InChI Key | QDZOYOCJZCVSSV-BZJMLBMJSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C23H29NO3 |
| Molecular Weight | 367.50 g/mol |
| Exact Mass | 367.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 73.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (1S,2S,4aR,5S,8aR)-2-hydroxy-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| (1S,2S,4AR,5S,8ar)-2-hydroxy-5-((1H-indol-3-yl)methyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate |
| (1S,2S,4AR,5S,8ar)-2-hydroxy-5-[(1H-indol-3-yl)methyl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate |
| RefChem:148234 |
| SCHEMBL29884141 |
| CHEBI:200667 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.5850 | 58.50% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4992 | 49.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7810 | 78.10% |
| P-glycoprotein inhibitior | - | 0.6510 | 65.10% |
| P-glycoprotein substrate | - | 0.6283 | 62.83% |
| CYP3A4 substrate | + | 0.7030 | 70.30% |
| CYP2C9 substrate | - | 0.8178 | 81.78% |
| CYP2D6 substrate | - | 0.8151 | 81.51% |
| CYP3A4 inhibition | - | 0.5784 | 57.84% |
| CYP2C9 inhibition | - | 0.7926 | 79.26% |
| CYP2C19 inhibition | - | 0.6247 | 62.47% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | - | 0.5056 | 50.56% |
| CYP2C8 inhibition | + | 0.4888 | 48.88% |
| CYP inhibitory promiscuity | + | 0.5827 | 58.27% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5506 | 55.06% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9534 | 95.34% |
| Skin irritation | - | 0.6823 | 68.23% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8974 | 89.74% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.7726 | 77.26% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8729 | 87.29% |
| Acute Oral Toxicity (c) | III | 0.4014 | 40.14% |
| Estrogen receptor binding | + | 0.7218 | 72.18% |
| Androgen receptor binding | + | 0.5857 | 58.57% |
| Thyroid receptor binding | + | 0.6835 | 68.35% |
| Glucocorticoid receptor binding | + | 0.7016 | 70.16% |
| Aromatase binding | + | 0.7262 | 72.62% |
| PPAR gamma | - | 0.5479 | 54.79% |
| Honey bee toxicity | - | 0.9060 | 90.60% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 99.16% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.43% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.37% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.27% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.50% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.39% | 97.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.96% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 86.70% | 97.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.68% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.46% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.74% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.96% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.52% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.57% | 88.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.76% | 97.64% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.65% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53468951 |
| LOTUS | LTS0018324 |
| wikiData | Q77279626 |