R-(+)-Marmin-6'-undecanoate

Details

Top
Internal ID 821b9cea-d3f4-44bf-943d-9133a4baea09
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] undecanoate
SMILES (Canonical) CCCCCCCCCCC(=O)OC(CCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C(C)(C)O
SMILES (Isomeric) CCCCCCCCCCC(=O)O[C@H](CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C(C)(C)O
InChI InChI=1S/C30H44O6/c1-5-6-7-8-9-10-11-12-13-28(31)36-27(30(3,4)33)18-14-23(2)20-21-34-25-17-15-24-16-19-29(32)35-26(24)22-25/h15-17,19-20,22,27,33H,5-14,18,21H2,1-4H3/b23-20+/t27-/m1/s1
InChI Key INDTZNYQNROCGV-LQUAAPKLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C30H44O6
Molecular Weight 500.70 g/mol
Exact Mass 500.31378912 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.11
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 17

Synonyms

Top
CHEMBL2346915
R-(+)-Marmin-6''''-undecanoate
BDBM50490811
R-(+)-MARMIN-6''-UNDECANOATE

2D Structure

Top
2D Structure of R-(+)-Marmin-6'-undecanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9838 98.38%
Caco-2 - 0.6778 67.78%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8260 82.60%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8395 83.95%
OATP1B3 inhibitior + 0.7921 79.21%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6891 68.91%
BSEP inhibitior + 0.9918 99.18%
P-glycoprotein inhibitior + 0.8043 80.43%
P-glycoprotein substrate - 0.5154 51.54%
CYP3A4 substrate + 0.6263 62.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8499 84.99%
CYP3A4 inhibition - 0.6466 64.66%
CYP2C9 inhibition + 0.5760 57.60%
CYP2C19 inhibition + 0.7041 70.41%
CYP2D6 inhibition - 0.8803 88.03%
CYP1A2 inhibition + 0.6467 64.67%
CYP2C8 inhibition + 0.5724 57.24%
CYP inhibitory promiscuity - 0.6378 63.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6660 66.60%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9343 93.43%
Skin irritation - 0.7487 74.87%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7760 77.60%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5491 54.91%
skin sensitisation - 0.8605 86.05%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6000 60.00%
Acute Oral Toxicity (c) III 0.5872 58.72%
Estrogen receptor binding + 0.7762 77.62%
Androgen receptor binding + 0.8141 81.41%
Thyroid receptor binding - 0.5353 53.53%
Glucocorticoid receptor binding + 0.7588 75.88%
Aromatase binding + 0.5921 59.21%
PPAR gamma + 0.5818 58.18%
Honey bee toxicity - 0.8988 89.88%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.8320 83.20%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL2363065 P03923 Mitochondrial complex I (NADH dehydrogenase) 870 nM
IC50
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3060 Q9Y345 Glycine transporter 2 99.16% 99.17%
CHEMBL2039 P27338 Monoamine oxidase B 98.82% 92.51%
CHEMBL2581 P07339 Cathepsin D 98.28% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 97.20% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.56% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.04% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 90.46% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.37% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.86% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.34% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.05% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.76% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.38% 97.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.73% 85.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.97% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.99% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.75% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.68% 95.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.44% 80.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.02% 94.00%

Plants that contains it

Top
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.
Aegle marmelos

Cross-Links

Top
PubChem 71584688
NPASS NPC471069
ChEMBL CHEMBL2346915
LOTUS LTS0051808
wikiData Q105352549