Isograndifoliol
| Internal ID | 0eb38846-8cd0-47f7-8a56-03004c89a2a7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives |
| IUPAC Name | (4aS,11bR)-9-hydroxy-11b-(hydroxymethyl)-4,4,8-trimethyl-1,2,3,4a,5,6-hexahydrocyclohepta[a]naphthalen-10-one |
| SMILES (Canonical) | CC1=C(C(=O)C=C2C(=C1)CCC3C2(CCCC3(C)C)CO)O |
| SMILES (Isomeric) | CC1=C(C(=O)C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)CO)O |
| InChI | InChI=1S/C19H26O3/c1-12-9-13-5-6-16-18(2,3)7-4-8-19(16,11-20)14(13)10-15(21)17(12)22/h9-10,16,20H,4-8,11H2,1-3H3,(H,21,22)/t16-,19-/m0/s1 |
| InChI Key | LZLHHGFIKUAWST-LPHOPBHVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O3 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| HY-N10781 |
| CS-0636028 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8029 | 80.29% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8959 | 89.59% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8500 | 85.00% |
| OATP1B3 inhibitior | - | 0.2541 | 25.41% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7564 | 75.64% |
| BSEP inhibitior | + | 0.6345 | 63.45% |
| P-glycoprotein inhibitior | - | 0.8435 | 84.35% |
| P-glycoprotein substrate | - | 0.8580 | 85.80% |
| CYP3A4 substrate | + | 0.6197 | 61.97% |
| CYP2C9 substrate | - | 0.5892 | 58.92% |
| CYP2D6 substrate | - | 0.7898 | 78.98% |
| CYP3A4 inhibition | - | 0.6116 | 61.16% |
| CYP2C9 inhibition | - | 0.5062 | 50.62% |
| CYP2C19 inhibition | - | 0.6455 | 64.55% |
| CYP2D6 inhibition | - | 0.9291 | 92.91% |
| CYP1A2 inhibition | + | 0.7937 | 79.37% |
| CYP2C8 inhibition | + | 0.4473 | 44.73% |
| CYP inhibitory promiscuity | - | 0.7424 | 74.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6931 | 69.31% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.7841 | 78.41% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.9644 | 96.44% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5175 | 51.75% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7473 | 74.73% |
| skin sensitisation | - | 0.8230 | 82.30% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9393 | 93.93% |
| Acute Oral Toxicity (c) | III | 0.6809 | 68.09% |
| Estrogen receptor binding | - | 0.4866 | 48.66% |
| Androgen receptor binding | + | 0.6169 | 61.69% |
| Thyroid receptor binding | + | 0.6969 | 69.69% |
| Glucocorticoid receptor binding | + | 0.7487 | 74.87% |
| Aromatase binding | + | 0.6419 | 64.19% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.9438 | 94.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 99.10% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.19% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.89% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.48% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.17% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.11% | 93.04% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.68% | 91.49% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.49% | 97.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.26% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.85% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.81% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.85% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.21% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.61% | 94.45% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 81.25% | 94.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.61% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.34% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.32% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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