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Alamarine

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 47a9d3bb-40a1-443a-8eff-af210fb2832a
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines
IUPAC Name 2-hydroxy-12-[(1R)-1-hydroxyethyl]-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H18N2O4/c1-10(22)14-8-20-9-15-13(14)6-16-12-7-17(23)18(25-2)5-11(12)3-4-21(16)19(15)24/h5-10,22-23H,3-4H2,1-2H3/t10-/m1/s1
InChI Key HDIPTJUHEOGXQC-SNVBAGLBSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C19H18N2O4
Molecular Weight 338.40 g/mol
Exact Mass 338.12665706 g/mol
Topological Polar Surface Area (TPSA) 82.90 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.39
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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77156-18-4
CHEBI:2534
2-hydroxy-12-[(1R)-1-hydroxyethyl]-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
DTXSID70331752
2-hydroxy-12-[(1R)-1-hydroxyethyl]-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one
2-hydroxy-12-((1R)-1-hydroxyethyl)-3-methoxy-5,6-dihydro-8H-isoquinolino(2,1-b)(2,7)naphthyridin-8-one
2-hydroxy-12-((1R)-1-hydroxyethyl)-3-methoxy-5,6-dihydroisoquinolino(2,1-b)(2,7)naphthyridin-8-one
RefChem:110476
DTXCID20282846
C09326
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Alamarine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8293 82.93%
Caco-2 + 0.7757 77.57%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8497 84.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9289 92.89%
OATP1B3 inhibitior + 0.9467 94.67%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6102 61.02%
P-glycoprotein inhibitior - 0.7100 71.00%
P-glycoprotein substrate - 0.5303 53.03%
CYP3A4 substrate + 0.6141 61.41%
CYP2C9 substrate - 0.8043 80.43%
CYP2D6 substrate - 0.8049 80.49%
CYP3A4 inhibition - 0.5327 53.27%
CYP2C9 inhibition - 0.7200 72.00%
CYP2C19 inhibition - 0.8539 85.39%
CYP2D6 inhibition - 0.8556 85.56%
CYP1A2 inhibition - 0.5994 59.94%
CYP2C8 inhibition - 0.6598 65.98%
CYP inhibitory promiscuity + 0.5300 53.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6446 64.46%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9287 92.87%
Skin irritation - 0.8201 82.01%
Skin corrosion - 0.9642 96.42%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7233 72.33%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6927 69.27%
skin sensitisation - 0.9240 92.40%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7687 76.87%
Acute Oral Toxicity (c) III 0.6580 65.80%
Estrogen receptor binding + 0.8117 81.17%
Androgen receptor binding - 0.6439 64.39%
Thyroid receptor binding + 0.7516 75.16%
Glucocorticoid receptor binding + 0.7177 71.77%
Aromatase binding + 0.6592 65.92%
PPAR gamma + 0.6290 62.90%
Honey bee toxicity - 0.8266 82.66%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.7412 74.12%

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 99.55% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.89% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.98% 93.40%
CHEMBL2581 P07339 Cathepsin D 96.76% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.98% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.77% 94.00%
CHEMBL2535 P11166 Glucose transporter 91.94% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.89% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.45% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.65% 90.71%
CHEMBL5747 Q92793 CREB-binding protein 89.35% 95.12%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.54% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.27% 95.89%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.79% 95.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.47% 96.25%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.88% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.61% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.46% 97.36%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.35% 93.10%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.90% 94.78%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.89% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.78% 99.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.64% 82.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.63% 96.77%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.26% 93.65%
CHEMBL4208 P20618 Proteasome component C5 81.99% 90.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.67% 98.46%

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 442157
LOTUS LTS0211891
wikiData Q27105710