R-(+)-Marmin-6'-cis-vaccenoate

Details

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Internal ID 6b5b9fd3-cede-4bda-afca-44d9b4dd0ef4
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] (Z)-octadec-11-enoate
SMILES (Canonical) CCCCCCC=CCCCCCCCCCC(=O)OC(CCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C(C)(C)O
SMILES (Isomeric) CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C(C)(C)O
InChI InChI=1S/C37H56O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(38)43-34(37(3,4)40)25-21-30(2)27-28-41-32-24-22-31-23-26-36(39)42-33(31)29-32/h10-11,22-24,26-27,29,34,40H,5-9,12-21,25,28H2,1-4H3/b11-10-,30-27+/t34-/m1/s1
InChI Key RGIBFXLLLNMYOY-YZLPGLLOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H56O6
Molecular Weight 596.80 g/mol
Exact Mass 596.40768950 g/mol
Topological Polar Surface Area (TPSA) 82.10 Ų
XlogP 11.00
Atomic LogP (AlogP) 9.62
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 23

Synonyms

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R-(+)-Marmin-6'-cis-vaccenoate
BDBM50490809
R-(+)-Marmin-6''''-cis-vaccenoate
R-(+)-MARMIN-6''-CIS-VACCENOATE

2D Structure

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2D Structure of R-(+)-Marmin-6'-cis-vaccenoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9838 98.38%
Caco-2 - 0.7966 79.66%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8260 82.60%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.7941 79.41%
OATP1B3 inhibitior + 0.7921 79.21%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6891 68.91%
BSEP inhibitior + 0.9910 99.10%
P-glycoprotein inhibitior + 0.7774 77.74%
P-glycoprotein substrate + 0.5139 51.39%
CYP3A4 substrate + 0.6476 64.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8544 85.44%
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 + 0.6317 63.17%
CYP inhibitory promiscuity - 0.6378 63.78%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6660 66.60%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7487 74.87%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4130 41.30%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5083 50.83%
skin sensitisation - 0.8605 86.05%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.6944 69.44%
Acute Oral Toxicity (c) III 0.5872 58.72%
Estrogen receptor binding + 0.7986 79.86%
Androgen receptor binding + 0.8414 84.14%
Thyroid receptor binding - 0.5609 56.09%
Glucocorticoid receptor binding + 0.6769 67.69%
Aromatase binding + 0.5818 58.18%
PPAR gamma + 0.6350 63.50%
Honey bee toxicity - 0.8847 88.47%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.8724 87.24%
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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.60% 99.17%
CHEMBL2039 P27338 Monoamine oxidase B 99.15% 92.51%
CHEMBL2581 P07339 Cathepsin D 98.60% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 97.66% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 97.18% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.69% 93.56%
CHEMBL1907 P15144 Aminopeptidase N 90.46% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.59% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.48% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.33% 89.00%
CHEMBL1781 P11387 DNA topoisomerase I 85.50% 97.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.09% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.88% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.36% 96.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.23% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.75% 90.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.73% 85.94%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.51% 89.34%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.99% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.96% 95.56%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.37% 80.33%

Plants that contains it

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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

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PubChem 71584691
LOTUS LTS0227356
wikiData Q105235859