(1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
| Internal ID | a950d773-00ae-417c-bd5b-5691ea539b76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| SMILES (Canonical) | CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C |
| SMILES (Isomeric) | CC(C)C1=CC2=C(C=C1)C3(CCC[C@@](C3CC2)(C)C(=O)O)C |
| InChI | InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17?,19?,20-/m1/s1 |
| InChI Key | NFWKVWVWBFBAOV-LYBXBRPPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SCHEMBL15744753 |
| NFWKVWVWBFBAOV-LYBXBRPPSA-N |
| 1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]- |
| 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]- |
| (1R)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.8110 | 81.10% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6168 | 61.68% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8991 | 89.91% |
| OATP1B3 inhibitior | + | 0.8518 | 85.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7895 | 78.95% |
| P-glycoprotein inhibitior | - | 0.8317 | 83.17% |
| P-glycoprotein substrate | - | 0.6894 | 68.94% |
| CYP3A4 substrate | + | 0.5474 | 54.74% |
| CYP2C9 substrate | - | 0.5630 | 56.30% |
| CYP2D6 substrate | - | 0.8425 | 84.25% |
| CYP3A4 inhibition | - | 0.9308 | 93.08% |
| CYP2C9 inhibition | - | 0.6708 | 67.08% |
| CYP2C19 inhibition | + | 0.5086 | 50.86% |
| CYP2D6 inhibition | - | 0.8989 | 89.89% |
| CYP1A2 inhibition | - | 0.6448 | 64.48% |
| CYP2C8 inhibition | - | 0.7410 | 74.10% |
| CYP inhibitory promiscuity | - | 0.9408 | 94.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7611 | 76.11% |
| Carcinogenicity (trinary) | Non-required | 0.6380 | 63.80% |
| Eye corrosion | - | 0.9659 | 96.59% |
| Eye irritation | - | 0.8837 | 88.37% |
| Skin irritation | - | 0.7310 | 73.10% |
| Skin corrosion | - | 0.9760 | 97.60% |
| Ames mutagenesis | - | 0.8444 | 84.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4437 | 44.37% |
| Micronuclear | - | 0.9841 | 98.41% |
| Hepatotoxicity | - | 0.6749 | 67.49% |
| skin sensitisation | - | 0.6804 | 68.04% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8954 | 89.54% |
| Acute Oral Toxicity (c) | III | 0.7869 | 78.69% |
| Estrogen receptor binding | - | 0.4744 | 47.44% |
| Androgen receptor binding | + | 0.5208 | 52.08% |
| Thyroid receptor binding | + | 0.6653 | 66.53% |
| Glucocorticoid receptor binding | - | 0.5074 | 50.74% |
| Aromatase binding | + | 0.5438 | 54.38% |
| PPAR gamma | + | 0.8090 | 80.90% |
| Honey bee toxicity | - | 0.8972 | 89.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5575 | Q15046 | Lysyl-tRNA synthetase |
27.7 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.57% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.15% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.33% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.85% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.98% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.92% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.23% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.47% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.25% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.14% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10017708 |
| NPASS | NPC83924 |
| LOTUS | LTS0267608 |
| wikiData | Q104253212 |