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methyl 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-acetyloxy-5-methoxybenzoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c7accebd-2b9e-46bf-b8a2-fa1647297d75
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > M-methoxybenzoic acids and derivatives
IUPAC Name methyl 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-acetyloxy-5-methoxybenzoate
SMILES (Canonical) CC1CCC2(C(C1(C)CC3=C(C(=CC(=C3)C(=O)OC)OC)OC(=O)C)CCCC2=C)C
SMILES (Isomeric) C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=CC(=C3)C(=O)OC)OC)OC(=O)C)CCCC2=C)C
InChI InChI=1S/C26H36O5/c1-16-9-8-10-22-25(16,4)12-11-17(2)26(22,5)15-20-13-19(24(28)30-7)14-21(29-6)23(20)31-18(3)27/h13-14,17,22H,1,8-12,15H2,2-7H3/t17-,22+,25+,26+/m0/s1
InChI Key ZFRLLXLAQUFWHD-MCRPIMJISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H36O5
Molecular Weight 428.60 g/mol
Exact Mass 428.25627424 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 6.50
Atomic LogP (AlogP) 5.75
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-acetyloxy-5-methoxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9947 99.47%
Caco-2 + 0.5792 57.92%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8020 80.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8282 82.82%
OATP1B3 inhibitior + 0.8660 86.60%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9356 93.56%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate - 0.6681 66.81%
CYP3A4 substrate + 0.6637 66.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8418 84.18%
CYP3A4 inhibition - 0.5688 56.88%
CYP2C9 inhibition - 0.7309 73.09%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.9262 92.62%
CYP1A2 inhibition + 0.5059 50.59%
CYP2C8 inhibition + 0.7482 74.82%
CYP inhibitory promiscuity - 0.6438 64.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9063 90.63%
Carcinogenicity (trinary) Non-required 0.6384 63.84%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.7804 78.04%
Skin irritation - 0.7037 70.37%
Skin corrosion - 0.9715 97.15%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8670 86.70%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6073 60.73%
skin sensitisation - 0.8308 83.08%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7615 76.15%
Acute Oral Toxicity (c) III 0.5429 54.29%
Estrogen receptor binding + 0.8062 80.62%
Androgen receptor binding + 0.5722 57.22%
Thyroid receptor binding + 0.6773 67.73%
Glucocorticoid receptor binding + 0.7705 77.05%
Aromatase binding + 0.7985 79.85%
PPAR gamma + 0.6904 69.04%
Honey bee toxicity - 0.7694 76.94%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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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 97.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.39% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.62% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.82% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.66% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 89.12% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.47% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.72% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.38% 95.50%
CHEMBL2581 P07339 Cathepsin D 83.35% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.86% 95.17%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.41% 92.95%
CHEMBL2535 P11166 Glucose transporter 82.23% 98.75%
CHEMBL5028 O14672 ADAM10 82.21% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.99% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.70% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.11% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.98% 90.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 80.82% 91.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.63% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.37% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10646199
LOTUS LTS0173600
wikiData Q105374618