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Mariline A1

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 dfe19851-c747-4d7a-826c-ffbbe928d23c
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (3R)-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-2-[4-methoxy-2-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-3H-isoindol-1-one
SMILES (Canonical) CC1C2=CC(=C(C(=C2C(=O)N1C3=C(C=C(C=C3)OC)OCC=C(C)C)OC)C)OCC=C(C)CCC=C(C)C
SMILES (Isomeric) C[C@@H]1C2=CC(=C(C(=C2C(=O)N1C3=C(C=C(C=C3)OC)OCC=C(C)C)OC)C)OC/C=C(\C)/CCC=C(C)C
InChI InChI=1S/C33H43NO5/c1-21(2)11-10-12-23(5)16-18-38-29-20-27-25(7)34(33(35)31(27)32(37-9)24(29)6)28-14-13-26(36-8)19-30(28)39-17-15-22(3)4/h11,13-16,19-20,25H,10,12,17-18H2,1-9H3/b23-16+/t25-/m1/s1
InChI Key HKXBQPCKPGEUKH-OWXSRONMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H43NO5
Molecular Weight 533.70 g/mol
Exact Mass 533.31412347 g/mol
Topological Polar Surface Area (TPSA) 57.20 Ų
XlogP 8.00
Atomic LogP (AlogP) 8.15
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

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(3R)-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-2-[4-methoxy-2-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-3H-isoindol-1-one
(3R)-5-((2E)-3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-(4-methoxy-2-(3-methylbut-2-enoxy)phenyl)-3,6-dimethyl-3H-isoindol-1-one
RefChem:155819
CHEBI:197964

2D Structure

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2D Structure of Mariline A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9880 98.80%
Caco-2 + 0.5273 52.73%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7121 71.21%
OATP2B1 inhibitior - 0.8623 86.23%
OATP1B1 inhibitior + 0.8871 88.71%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9911 99.11%
P-glycoprotein inhibitior + 0.9483 94.83%
P-glycoprotein substrate - 0.6679 66.79%
CYP3A4 substrate + 0.6406 64.06%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.8143 81.43%
CYP3A4 inhibition + 0.6590 65.90%
CYP2C9 inhibition - 0.5811 58.11%
CYP2C19 inhibition - 0.5509 55.09%
CYP2D6 inhibition - 0.8707 87.07%
CYP1A2 inhibition - 0.5093 50.93%
CYP2C8 inhibition + 0.5270 52.70%
CYP inhibitory promiscuity + 0.6806 68.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5763 57.63%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9418 94.18%
Skin irritation - 0.8062 80.62%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8539 85.39%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5128 51.28%
skin sensitisation - 0.8691 86.91%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8085 80.85%
Acute Oral Toxicity (c) III 0.7408 74.08%
Estrogen receptor binding + 0.7333 73.33%
Androgen receptor binding + 0.7216 72.16%
Thyroid receptor binding + 0.5831 58.31%
Glucocorticoid receptor binding + 0.8613 86.13%
Aromatase binding + 0.5910 59.10%
PPAR gamma + 0.6978 69.78%
Honey bee toxicity - 0.8578 85.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.23% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.35% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.24% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.71% 95.56%
CHEMBL4208 P20618 Proteasome component C5 93.67% 90.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.42% 97.21%
CHEMBL2581 P07339 Cathepsin D 89.71% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.69% 86.33%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.82% 92.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.63% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.23% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.14% 96.95%
CHEMBL2535 P11166 Glucose transporter 84.37% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.90% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.64% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.45% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.24% 93.99%
CHEMBL3401 O75469 Pregnane X receptor 81.87% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.46% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.33% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.12% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.79% 93.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.71% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.22% 95.89%

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.
There are no matching plants.

Cross-Links

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PubChem 60166536
LOTUS LTS0120735
wikiData Q75057263