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Lamellarin gamma acetate

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 c3497658-b227-4a02-b613-64f61a940fde
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name [12-(3,5-dimethoxyphenyl)-18-hydroxy-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-7-yl] acetate
SMILES (Canonical) CC(=O)OC1=C(C=C2C(=C1)OCC3=C2C(=C4N3CCC5=C(C(=C(C=C54)OC)OC)O)C6=CC(=CC(=C6)OC)OC)OC
SMILES (Isomeric) CC(=O)OC1=C(C=C2C(=C1)OCC3=C2C(=C4N3CCC5=C(C(=C(C=C54)OC)OC)O)C6=CC(=CC(=C6)OC)OC)OC
InChI InChI=1S/C32H31NO9/c1-16(34)42-26-14-24-22(13-25(26)38-4)29-23(15-41-24)33-8-7-20-21(12-27(39-5)32(40-6)31(20)35)30(33)28(29)17-9-18(36-2)11-19(10-17)37-3/h9-14,35H,7-8,15H2,1-6H3
InChI Key VJXXWWWYRUHHOU-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H31NO9
Molecular Weight 573.60 g/mol
Exact Mass 573.19988157 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.61
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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(12-(3,5-dimethoxyphenyl)-18-hydroxy-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-7-yl) acetate
[12-(3,5-dimethoxyphenyl)-18-hydroxy-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-7-yl] acetate
RefChem:152170
CHEMBL446980

2D Structure

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2D Structure of Lamellarin gamma acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8901 89.01%
Caco-2 - 0.6447 64.47%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7198 71.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.9192 91.92%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.9535 95.35%
P-glycoprotein inhibitior + 0.9067 90.67%
P-glycoprotein substrate + 0.5183 51.83%
CYP3A4 substrate + 0.6469 64.69%
CYP2C9 substrate - 0.7947 79.47%
CYP2D6 substrate - 0.7825 78.25%
CYP3A4 inhibition + 0.5434 54.34%
CYP2C9 inhibition - 0.6764 67.64%
CYP2C19 inhibition - 0.6305 63.05%
CYP2D6 inhibition - 0.7827 78.27%
CYP1A2 inhibition + 0.5193 51.93%
CYP2C8 inhibition + 0.7075 70.75%
CYP inhibitory promiscuity + 0.7373 73.73%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5994 59.94%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.8042 80.42%
Skin corrosion - 0.9549 95.49%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7033 70.33%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8821 88.21%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6978 69.78%
Acute Oral Toxicity (c) III 0.5180 51.80%
Estrogen receptor binding + 0.8643 86.43%
Androgen receptor binding + 0.5609 56.09%
Thyroid receptor binding + 0.6632 66.32%
Glucocorticoid receptor binding + 0.8517 85.17%
Aromatase binding + 0.6314 63.14%
PPAR gamma + 0.6261 62.61%
Honey bee toxicity - 0.7720 77.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5004 50.04%
Fish aquatic toxicity + 0.7813 78.13%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.65% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.82% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.73% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.71% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.80% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.56% 93.40%
CHEMBL5747 Q92793 CREB-binding protein 91.46% 95.12%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.43% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.09% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.77% 92.94%
CHEMBL2056 P21728 Dopamine D1 receptor 90.76% 91.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.63% 99.17%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 87.04% 92.38%
CHEMBL340 P08684 Cytochrome P450 3A4 87.01% 91.19%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.91% 96.09%
CHEMBL2535 P11166 Glucose transporter 86.48% 98.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.92% 97.53%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.59% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.68% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.49% 95.89%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.24% 82.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.50% 99.15%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.62% 95.78%
CHEMBL4208 P20618 Proteasome component C5 82.54% 90.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.40% 89.50%

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 44559518
LOTUS LTS0040215
wikiData Q105287587