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Lamellarin E

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 0ebd5cd7-0d56-4660-98e9-c21e59f74eee
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name 7,18-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one
SMILES (Canonical) COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)O)OC)OC)O
SMILES (Isomeric) COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)O)OC)OC)O
InChI InChI=1S/C29H25NO9/c1-35-19-6-5-13(9-17(19)31)23-24-16-11-21(36-2)18(32)12-20(16)39-29(34)26(24)30-8-7-14-15(25(23)30)10-22(37-3)28(38-4)27(14)33/h5-6,9-12,31-33H,7-8H2,1-4H3
InChI Key JAYUXAMNSNMXCO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H25NO9
Molecular Weight 531.50 g/mol
Exact Mass 531.15293138 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.79
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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Lamellarine E
115982-19-9
CHEMBL2334355
3,10-dihydroxy-14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-8,9-dihydro-6H-chromeno[4',3':4,5]pyrrolo[2,1-a]isoquinolin-6-one
6H-(1)Benzopyrano(4',3':4,5)pyrrolo(2,1-a)isoquinolin-6-one, 8,9-dihydro-3,10-dihydroxy-14-(3-hydroxy-4-methoxyphenyl)-2,11,12-trimethoxy-
DTXSID60151249
BDBM50428425
AKOS040746983
7,18-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18-octaen-3-one

2D Structure

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2D Structure of Lamellarin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6985 69.85%
Caco-2 - 0.6616 66.16%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6526 65.26%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.9114 91.14%
OATP1B3 inhibitior + 0.9081 90.81%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6179 61.79%
BSEP inhibitior + 0.8925 89.25%
P-glycoprotein inhibitior + 0.8483 84.83%
P-glycoprotein substrate + 0.5198 51.98%
CYP3A4 substrate + 0.6566 65.66%
CYP2C9 substrate - 0.5815 58.15%
CYP2D6 substrate - 0.8286 82.86%
CYP3A4 inhibition - 0.7161 71.61%
CYP2C9 inhibition - 0.6278 62.78%
CYP2C19 inhibition - 0.6220 62.20%
CYP2D6 inhibition - 0.7137 71.37%
CYP1A2 inhibition - 0.5094 50.94%
CYP2C8 inhibition + 0.8411 84.11%
CYP inhibitory promiscuity + 0.6100 61.00%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5463 54.63%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.8052 80.52%
Skin corrosion - 0.9483 94.83%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4943 49.43%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8873 88.73%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9641 96.41%
Acute Oral Toxicity (c) III 0.4750 47.50%
Estrogen receptor binding + 0.8596 85.96%
Androgen receptor binding + 0.7343 73.43%
Thyroid receptor binding + 0.5937 59.37%
Glucocorticoid receptor binding + 0.8296 82.96%
Aromatase binding - 0.4930 49.30%
PPAR gamma + 0.7147 71.47%
Honey bee toxicity - 0.8040 80.40%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5249 52.49%
Fish aquatic toxicity - 0.4361 43.61%

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 98.52% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.12% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.99% 89.00%
CHEMBL2581 P07339 Cathepsin D 97.85% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.77% 85.14%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 95.42% 95.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.14% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.76% 95.56%
CHEMBL5747 Q92793 CREB-binding protein 91.00% 95.12%
CHEMBL4302 P08183 P-glycoprotein 1 90.93% 92.98%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.69% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 90.37% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.11% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 88.59% 91.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.68% 93.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.67% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.20% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.20% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.86% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.26% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.59% 96.77%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.15% 96.67%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 83.72% 91.79%
CHEMBL1951 P21397 Monoamine oxidase A 83.31% 91.49%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 83.14% 98.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.37% 92.62%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.26% 80.78%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.14% 93.03%
CHEMBL2535 P11166 Glucose transporter 82.03% 98.75%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.77% 100.00%
CHEMBL4208 P20618 Proteasome component C5 81.75% 90.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.57% 92.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.33% 99.17%
CHEMBL3438 Q05513 Protein kinase C zeta 81.16% 88.48%

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 5491996
LOTUS LTS0014780
wikiData Q83017675