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Lamellarin L

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 632529b4-2593-4222-9f27-b1e0f0528d56
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name 7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-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)
SMILES (Isomeric)
InChI InChI=1S/C28H23NO8/c1-34-20-5-4-14(9-17(20)30)24-25-16-11-23(36-3)19(32)12-21(16)37-28(33)27(25)29-7-6-13-8-18(31)22(35-2)10-15(13)26(24)29/h4-5,8-12,30-32H,6-7H2,1-3H3
InChI Key KVCRPCFZFYJZMJ-UHFFFAOYSA-N
Popularity 18 references in papers

Physical and Chemical Properties

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Molecular Formula C28H23NO8
Molecular Weight 501.50 g/mol
Exact Mass 501.14236669 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.78
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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SCHEMBL5823299
7,17-dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16-dimethoxy-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 L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6161 61.61%
Caco-2 - 0.6910 69.10%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6886 68.86%
OATP2B1 inhibitior - 0.7204 72.04%
OATP1B1 inhibitior + 0.9228 92.28%
OATP1B3 inhibitior + 0.9156 91.56%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6429 64.29%
BSEP inhibitior + 0.9059 90.59%
P-glycoprotein inhibitior + 0.8171 81.71%
P-glycoprotein substrate + 0.5304 53.04%
CYP3A4 substrate + 0.6404 64.04%
CYP2C9 substrate - 0.5815 58.15%
CYP2D6 substrate - 0.8286 82.86%
CYP3A4 inhibition - 0.7561 75.61%
CYP2C9 inhibition - 0.6454 64.54%
CYP2C19 inhibition - 0.6181 61.81%
CYP2D6 inhibition - 0.7340 73.40%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.7143 71.43%
CYP inhibitory promiscuity + 0.6999 69.99%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5299 52.99%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8623 86.23%
Skin irritation - 0.8157 81.57%
Skin corrosion - 0.9508 95.08%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6553 65.53%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8914 89.14%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.9377 93.77%
Acute Oral Toxicity (c) III 0.5019 50.19%
Estrogen receptor binding + 0.8898 88.98%
Androgen receptor binding + 0.7459 74.59%
Thyroid receptor binding + 0.5876 58.76%
Glucocorticoid receptor binding + 0.8585 85.85%
Aromatase binding + 0.5179 51.79%
PPAR gamma + 0.8254 82.54%
Honey bee toxicity - 0.7843 78.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5449 54.49%
Fish aquatic toxicity - 0.4617 46.17%

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
CHEMBL2581 P07339 Cathepsin D 98.38% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.68% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.02% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.83% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.88% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.18% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.86% 95.56%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 94.35% 95.53%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.44% 92.94%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.04% 95.78%
CHEMBL1951 P21397 Monoamine oxidase A 88.99% 91.49%
CHEMBL2056 P21728 Dopamine D1 receptor 88.31% 91.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.31% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.34% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.25% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.22% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.20% 93.65%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.57% 96.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.56% 99.15%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.00% 96.67%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.30% 90.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.91% 92.62%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.85% 80.78%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.34% 96.25%
CHEMBL5747 Q92793 CREB-binding protein 80.81% 95.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.60% 94.45%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 80.59% 96.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.10% 92.38%

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 9913933
LOTUS LTS0208136
wikiData Q105146463