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Lamellarin Gamma

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 cff0d473-5ae1-4440-8743-fdc2e96795f7
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name 12-(3,5-dimethoxyphenyl)-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-octaene-7,18-diol
SMILES (Canonical) COC1=CC(=CC(=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5)O)OC)O)OC)OC)OC
SMILES (Isomeric) COC1=CC(=CC(=C1)C2=C3C4=CC(=C(C(=C4CCN3C5=C2C6=CC(=C(C=C6OC5)O)OC)O)OC)OC)OC
InChI InChI=1S/C30H29NO8/c1-34-16-8-15(9-17(10-16)35-2)26-27-20-12-24(36-3)22(32)13-23(20)39-14-21(27)31-7-6-18-19(28(26)31)11-25(37-4)30(38-5)29(18)33/h8-13,32-33H,6-7,14H2,1-5H3
InChI Key BQPGOFVLERQHRG-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H29NO8
Molecular Weight 531.60 g/mol
Exact Mass 531.18931688 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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CHEMBL521412

2D Structure

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2D Structure of Lamellarin Gamma

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8925 89.25%
Caco-2 - 0.5188 51.88%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6696 66.96%
OATP2B1 inhibitior - 0.8665 86.65%
OATP1B1 inhibitior + 0.9055 90.55%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.8752 87.52%
P-glycoprotein inhibitior + 0.8229 82.29%
P-glycoprotein substrate - 0.6036 60.36%
CYP3A4 substrate + 0.6177 61.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4528 45.28%
CYP3A4 inhibition - 0.5500 55.00%
CYP2C9 inhibition - 0.7639 76.39%
CYP2C19 inhibition - 0.6178 61.78%
CYP2D6 inhibition - 0.6841 68.41%
CYP1A2 inhibition - 0.5777 57.77%
CYP2C8 inhibition + 0.6931 69.31%
CYP inhibitory promiscuity + 0.7178 71.78%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6069 60.69%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.8627 86.27%
Skin irritation - 0.7965 79.65%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4701 47.01%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8752 87.52%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8150 81.50%
Acute Oral Toxicity (c) III 0.5313 53.13%
Estrogen receptor binding + 0.8639 86.39%
Androgen receptor binding + 0.5303 53.03%
Thyroid receptor binding + 0.6919 69.19%
Glucocorticoid receptor binding + 0.8150 81.50%
Aromatase binding + 0.6594 65.94%
PPAR gamma + 0.6893 68.93%
Honey bee toxicity - 0.8495 84.95%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6151 61.51%
Fish aquatic toxicity - 0.4092 40.92%

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 98.16% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.82% 85.14%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.75% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.56% 96.09%
CHEMBL5747 Q92793 CREB-binding protein 95.58% 95.12%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.52% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.25% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.63% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.34% 94.00%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 91.59% 82.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.55% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.12% 96.77%
CHEMBL2056 P21728 Dopamine D1 receptor 89.54% 91.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.11% 89.00%
CHEMBL3438 Q05513 Protein kinase C zeta 88.50% 88.48%
CHEMBL2581 P07339 Cathepsin D 88.45% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.12% 95.89%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.09% 95.78%
CHEMBL4208 P20618 Proteasome component C5 85.56% 90.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.15% 100.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.07% 95.53%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.68% 99.17%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.11% 95.34%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.78% 96.09%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.53% 96.25%
CHEMBL2535 P11166 Glucose transporter 80.99% 98.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.81% 97.53%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.34% 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 44559525
LOTUS LTS0057787
wikiData Q104944489