[(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 1H-pyrrole-2-carboxylate
| Internal ID | 1be3ac3d-4389-4e5f-b558-8da45f507ed1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CCC(=CCN3C=[N+](C4=NC=NC(=C43)N)C)C)CCC=C2COC(=O)C5=CC=CN5)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC/C(=C/CN3C=[N+](C4=NC=NC(=C43)N)C)/C)CCC=C2COC(=O)C5=CC=CN5)C |
| InChI | InChI=1S/C31H42N6O2/c1-21(13-17-37-20-36(5)28-26(37)27(32)34-19-35-28)11-14-30(3)22(2)12-15-31(4)23(8-6-10-25(30)31)18-39-29(38)24-9-7-16-33-24/h7-9,13,16,19-20,22,25H,6,10-12,14-15,17-18H2,1-5H3,(H2-,32,33,34,35,38)/p+1/b21-13+/t22-,25-,30+,31-/m0/s1 |
| InChI Key | NNJSZZQHXOEUSF-ASNXGRPXSA-O |
| Popularity | 3 references in papers |
| Molecular Formula | C31H43N6O2+ |
| Molecular Weight | 531.70 g/mol |
| Exact Mass | 531.34474964 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL1186032 |
| BDBM50092808 |
| BDBM50256931 |
![2D Structure of [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a6081590-86db-11ee-be65-ab8c7691eb87.jpg "2D Structure of [(4aS,5R,6S,8aR)-5-[(E)-5-(6-amino-9-methylpurin-9-ium-7-yl)-3-methylpent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 1H-pyrrole-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7076 | 70.76% |
| Caco-2 | - | 0.8019 | 80.19% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.4499 | 44.99% |
| OATP2B1 inhibitior | + | 0.5683 | 56.83% |
| OATP1B1 inhibitior | + | 0.8885 | 88.85% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9931 | 99.31% |
| P-glycoprotein inhibitior | + | 0.8053 | 80.53% |
| P-glycoprotein substrate | + | 0.6725 | 67.25% |
| CYP3A4 substrate | + | 0.7010 | 70.10% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.6967 | 69.67% |
| CYP2C9 inhibition | - | 0.6455 | 64.55% |
| CYP2C19 inhibition | - | 0.6723 | 67.23% |
| CYP2D6 inhibition | - | 0.6689 | 66.89% |
| CYP1A2 inhibition | - | 0.5911 | 59.11% |
| CYP2C8 inhibition | + | 0.8206 | 82.06% |
| CYP inhibitory promiscuity | + | 0.8083 | 80.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5385 | 53.85% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9400 | 94.00% |
| Skin irritation | - | 0.7622 | 76.22% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7768 | 77.68% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6319 | 63.19% |
| skin sensitisation | - | 0.8517 | 85.17% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8585 | 85.85% |
| Acute Oral Toxicity (c) | III | 0.5722 | 57.22% |
| Estrogen receptor binding | + | 0.7907 | 79.07% |
| Androgen receptor binding | + | 0.7006 | 70.06% |
| Thyroid receptor binding | + | 0.7360 | 73.60% |
| Glucocorticoid receptor binding | + | 0.8009 | 80.09% |
| Aromatase binding | + | 0.7810 | 78.10% |
| PPAR gamma | + | 0.6636 | 66.36% |
| Honey bee toxicity | - | 0.7392 | 73.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 | 99.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.18% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.64% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.10% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.50% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.78% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.60% | 97.53% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.87% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.86% | 99.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.71% | 85.30% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.07% | 90.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.08% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.94% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.30% | 82.69% |
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 | 10325640 |
| LOTUS | LTS0202466 |
| wikiData | Q105182176 |