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Pyrindamycin B

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 d8c9aea6-50d1-4047-a9c3-0f488779dfb6
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name methyl (2R,8S)-8-chloro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate
SMILES (Canonical) CC1(C(=O)C2=C3CC(CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)Cl)C(=O)OC
SMILES (Isomeric) C[C@@]1(C(=O)C2=C3C[C@@H](CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)Cl)C(=O)OC
InChI InChI=1S/C26H26ClN3O8/c1-26(25(34)38-5)23(32)18-13-8-12(27)10-30(15(13)9-16(31)20(18)29-26)24(33)14-6-11-7-17(35-2)21(36-3)22(37-4)19(11)28-14/h6-7,9,12,28-29,31H,8,10H2,1-5H3/t12-,26+/m0/s1
InChI Key ILRQRCTVPANBBE-GWQKEKGPSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C26H26ClN3O8
Molecular Weight 544.00 g/mol
Exact Mass 543.1408425 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.25
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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SCHEMBL19493131
DTXSID30921012
AKOS040735866
HY-12459
CS-0011403
Methyl (2R,8S)-8-chloro-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate

2D Structure

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2D Structure of Pyrindamycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6223 62.23%
Caco-2 - 0.7896 78.96%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4755 47.55%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9615 96.15%
P-glycoprotein inhibitior + 0.7033 70.33%
P-glycoprotein substrate + 0.5847 58.47%
CYP3A4 substrate + 0.6752 67.52%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8031 80.31%
CYP3A4 inhibition - 0.8502 85.02%
CYP2C9 inhibition - 0.5170 51.70%
CYP2C19 inhibition - 0.5707 57.07%
CYP2D6 inhibition - 0.8551 85.51%
CYP1A2 inhibition - 0.6894 68.94%
CYP2C8 inhibition + 0.6546 65.46%
CYP inhibitory promiscuity - 0.5083 50.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7438 74.38%
Carcinogenicity (trinary) Non-required 0.4593 45.93%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9526 95.26%
Skin irritation - 0.8051 80.51%
Skin corrosion - 0.9433 94.33%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4353 43.53%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5767 57.67%
skin sensitisation - 0.8921 89.21%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6606 66.06%
Acute Oral Toxicity (c) III 0.6202 62.02%
Estrogen receptor binding + 0.7718 77.18%
Androgen receptor binding + 0.6816 68.16%
Thyroid receptor binding + 0.5865 58.65%
Glucocorticoid receptor binding + 0.6739 67.39%
Aromatase binding + 0.6766 67.66%
PPAR gamma + 0.6820 68.20%
Honey bee toxicity - 0.7755 77.55%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9510 95.10%

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 99.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.39% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.21% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 96.67% 83.82%
CHEMBL261 P00915 Carbonic anhydrase I 94.94% 96.76%
CHEMBL4302 P08183 P-glycoprotein 1 94.48% 92.98%
CHEMBL2535 P11166 Glucose transporter 94.31% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.16% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 92.70% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.62% 85.14%
CHEMBL2581 P07339 Cathepsin D 91.89% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.47% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.97% 91.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.15% 99.17%
CHEMBL4208 P20618 Proteasome component C5 88.10% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.87% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 87.76% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.39% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 86.94% 89.63%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.84% 93.40%
CHEMBL205 P00918 Carbonic anhydrase II 84.99% 98.44%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 84.69% 83.65%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.28% 98.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.05% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.23% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.21% 82.69%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.73% 93.99%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 81.52% 81.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.50% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.45% 85.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.22% 97.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.05% 85.11%

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 14192167
LOTUS LTS0096118
wikiData Q77510195