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Lamellarin T

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 1174d3fa-b497-4990-83e4-8de077106719
Taxonomy Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
IUPAC Name 7-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17,18-tetramethoxy-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/C30H27NO9/c1-35-20-7-6-14(10-18(20)32)24-25-17-12-22(36-2)19(33)13-21(17)40-30(34)27(25)31-9-8-15-16(26(24)31)11-23(37-3)29(39-5)28(15)38-4/h6-7,10-13,32-33H,8-9H2,1-5H3
InChI Key NKDLSUHQYRACEX-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C30H27NO9
Molecular Weight 545.50 g/mol
Exact Mass 545.16858144 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.09
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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189083-78-1
CHEMBL57138
6H-(1)Benzopyrano(4',3':4,5)pyrolo(2,1-alpha)isoquinolin-6-one, 8,9-dihydro-3-hydroxy-14-(3-hydroxy-4-methoxyphenyl)-2,10,11,12-tetramethoxy-
7-hydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17,18-tetramethoxy-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
SCHEMBL13766034
DTXSID90172301
NKDLSUHQYRACEX-UHFFFAOYSA-N
BDBM50077358
3-Hydroxy-13-(3-hydroxy-4-methoxy-phenyl)-2,9,10,11-tetramethoxy-7,8-dihydro-5-oxa-6b-aza-dibenzo[a,i]fluoren-6-one
6H-[1]Benzopyrano[4',3':4,5]pyrolo[2,1-.alpha.]isoquinolin-6-one, 8,9-dihydro-3-hydroxy-14-(3-hydroxy-4-methoxyphenyl)-2,10,11,12-tetramethoxy-

2D Structure

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2D Structure of Lamellarin T

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7224 72.24%
Caco-2 - 0.6269 62.69%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6624 66.24%
OATP2B1 inhibitior - 0.8644 86.44%
OATP1B1 inhibitior + 0.9158 91.58%
OATP1B3 inhibitior + 0.9065 90.65%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6179 61.79%
BSEP inhibitior + 0.8859 88.59%
P-glycoprotein inhibitior + 0.8673 86.73%
P-glycoprotein substrate + 0.5249 52.49%
CYP3A4 substrate + 0.6472 64.72%
CYP2C9 substrate - 0.5815 58.15%
CYP2D6 substrate - 0.8286 82.86%
CYP3A4 inhibition - 0.6097 60.97%
CYP2C9 inhibition - 0.6099 60.99%
CYP2C19 inhibition - 0.5313 53.13%
CYP2D6 inhibition - 0.7480 74.80%
CYP1A2 inhibition - 0.5105 51.05%
CYP2C8 inhibition + 0.8212 82.12%
CYP inhibitory promiscuity + 0.7129 71.29%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5309 53.09%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.8202 82.02%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5126 51.26%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8885 88.85%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9331 93.31%
Acute Oral Toxicity (c) III 0.5515 55.15%
Estrogen receptor binding + 0.8796 87.96%
Androgen receptor binding + 0.7355 73.55%
Thyroid receptor binding + 0.6083 60.83%
Glucocorticoid receptor binding + 0.8388 83.88%
Aromatase binding + 0.5214 52.14%
PPAR gamma + 0.7177 71.77%
Honey bee toxicity - 0.7796 77.96%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity - 0.4708 47.08%

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 97.77% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.72% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.46% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.46% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.23% 85.14%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 95.95% 95.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.89% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.66% 95.56%
CHEMBL4302 P08183 P-glycoprotein 1 92.99% 92.98%
CHEMBL5747 Q92793 CREB-binding protein 90.90% 95.12%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.83% 96.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.59% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.32% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.10% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.71% 99.15%
CHEMBL2056 P21728 Dopamine D1 receptor 87.56% 91.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.11% 93.65%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.81% 80.78%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.17% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.74% 90.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.15% 96.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.47% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.46% 94.45%
CHEMBL2535 P11166 Glucose transporter 83.29% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.19% 95.89%
CHEMBL3438 Q05513 Protein kinase C zeta 81.41% 88.48%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.22% 92.62%
CHEMBL4208 P20618 Proteasome component C5 80.89% 90.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.13% 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 5481589
LOTUS LTS0178883
wikiData Q83042412