methyl 3-[[(1S,2S,4aS,8aR)-1-(acetyloxymethyl)-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-acetyloxy-5-methoxybenzoate
| Internal ID | 0cd8353d-5ab9-47d5-a930-45d3fd0129ae |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives |
| IUPAC Name | methyl 3-[[(1S,2S,4aS,8aR)-1-(acetyloxymethyl)-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-acetyloxy-5-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O7/c1-17-9-8-10-24-27(17,5)12-11-18(2)28(24,16-34-19(3)29)15-22-13-21(26(31)33-7)14-23(32-6)25(22)35-20(4)30/h13-14,18,24H,1,8-12,15-16H2,2-7H3/t18-,24+,27+,28-/m0/s1 |
| InChI Key | GDFMKWXODAYFOP-LBAWTIPMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of methyl 3-[[(1S,2S,4aS,8aR)-1-(acetyloxymethyl)-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-acetyloxy-5-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/dbf418e0-84a5-11ee-9282-8f242a1099f9.jpg "2D Structure of methyl 3-[[(1S,2S,4aS,8aR)-1-(acetyloxymethyl)-2,4a-dimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-acetyloxy-5-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.5165 | 51.65% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8590 | 85.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8206 | 82.06% |
| OATP1B3 inhibitior | + | 0.9171 | 91.71% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9671 | 96.71% |
| P-glycoprotein inhibitior | + | 0.7992 | 79.92% |
| P-glycoprotein substrate | - | 0.5498 | 54.98% |
| CYP3A4 substrate | + | 0.6766 | 67.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | + | 0.5560 | 55.60% |
| CYP2C9 inhibition | - | 0.6083 | 60.83% |
| CYP2C19 inhibition | + | 0.5867 | 58.67% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | + | 0.6239 | 62.39% |
| CYP2C8 inhibition | + | 0.7668 | 76.68% |
| CYP inhibitory promiscuity | - | 0.5682 | 56.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8920 | 89.20% |
| Carcinogenicity (trinary) | Non-required | 0.6213 | 62.13% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.7680 | 76.80% |
| Skin irritation | - | 0.7430 | 74.30% |
| Skin corrosion | - | 0.9752 | 97.52% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7651 | 76.51% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8386 | 83.86% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7974 | 79.74% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8035 | 80.35% |
| Acute Oral Toxicity (c) | III | 0.5513 | 55.13% |
| Estrogen receptor binding | + | 0.7929 | 79.29% |
| Androgen receptor binding | + | 0.6209 | 62.09% |
| Thyroid receptor binding | + | 0.5924 | 59.24% |
| Glucocorticoid receptor binding | + | 0.8141 | 81.41% |
| Aromatase binding | + | 0.7628 | 76.28% |
| PPAR gamma | + | 0.6577 | 65.77% |
| Honey bee toxicity | - | 0.7536 | 75.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.11% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.39% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.48% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.58% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.81% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.53% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.11% | 95.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.76% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.59% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.33% | 97.25% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.92% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.88% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.62% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.70% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.37% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.90% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.84% | 89.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.67% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.21% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.38% | 100.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 80.35% | 91.65% |
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 | 10719725 |
| LOTUS | LTS0147415 |
| wikiData | Q105006685 |