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Mycenarubin 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 8399ff55-369f-461b-9c32-13b1abaf75cf
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
IUPAC Name (6S)-7-(3-aminopropyl)-10-[3-[(6S)-6-carboxy-10,11-dioxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-7-yl]propylimino]-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-6-carboxylic acid
SMILES (Canonical) C1C(N(C2=CC(=NCCCN3C(CC4=CNC5=C4C3=CC(=O)C5=O)C(=O)O)C(=O)C6=C2C1=CN6)CCCN)C(=O)O
SMILES (Isomeric) C1[C@H](N(C2=CC(=NCCCN3[C@@H](CC4=CNC5=C4C3=CC(=O)C5=O)C(=O)O)C(=O)C6=C2C1=CN6)CCCN)C(=O)O
InChI InChI=1S/C28H28N6O7/c29-3-1-5-33-16-9-15(25(36)23-21(16)13(11-31-23)7-18(33)27(38)39)30-4-2-6-34-17-10-20(35)26(37)24-22(17)14(12-32-24)8-19(34)28(40)41/h9-12,18-19,31-32H,1-8,29H2,(H,38,39)(H,40,41)/t18-,19-/m0/s1
InChI Key GMWPIKRWDSPXHC-OALUTQOASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H28N6O7
Molecular Weight 560.60 g/mol
Exact Mass 560.20194725 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP -2.40
Atomic LogP (AlogP) 0.49
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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(6S)-7-(3-aminopropyl)-10-[3-[(6S)-6-carboxy-10,11-dioxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-trien-7-yl]propylimino]-11-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8-triene-6-carboxylic acid
(6S)-7-(3-aminopropyl)-10-(3-((6S)-6-carboxy-10,11-dioxo-2,7-diazatricyclo(6.3.1.04,12)dodeca-1(12),3,8-trien-7-yl)propylimino)-11-oxo-2,7-diazatricyclo(6.3.1.04,12)dodeca-1(12),3,8-triene-6-carboxylic acid
RefChem:160277
CHEBI:205017

2D Structure

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2D Structure of Mycenarubin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6713 67.13%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5877 58.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9026 90.26%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.5778 57.78%
P-glycoprotein inhibitior + 0.7040 70.40%
P-glycoprotein substrate + 0.7426 74.26%
CYP3A4 substrate + 0.5863 58.63%
CYP2C9 substrate - 0.5715 57.15%
CYP2D6 substrate - 0.8094 80.94%
CYP3A4 inhibition + 0.5143 51.43%
CYP2C9 inhibition - 0.8172 81.72%
CYP2C19 inhibition - 0.8588 85.88%
CYP2D6 inhibition - 0.8256 82.56%
CYP1A2 inhibition - 0.5973 59.73%
CYP2C8 inhibition - 0.6934 69.34%
CYP inhibitory promiscuity - 0.7927 79.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5660 56.60%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9381 93.81%
Skin irritation - 0.7562 75.62%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6520 65.20%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8489 84.89%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6503 65.03%
Acute Oral Toxicity (c) III 0.5969 59.69%
Estrogen receptor binding + 0.7467 74.67%
Androgen receptor binding + 0.7162 71.62%
Thyroid receptor binding + 0.5297 52.97%
Glucocorticoid receptor binding + 0.6118 61.18%
Aromatase binding + 0.6029 60.29%
PPAR gamma + 0.6305 63.05%
Honey bee toxicity - 0.8610 86.10%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8963 89.63%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.00% 98.95%
CHEMBL217 P14416 Dopamine D2 receptor 92.97% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.77% 91.11%
CHEMBL255 P29275 Adenosine A2b receptor 90.41% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.68% 95.56%
CHEMBL3384 Q16512 Protein kinase N1 88.28% 80.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.11% 97.09%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.99% 96.67%
CHEMBL4581 P52732 Kinesin-like protein 1 83.80% 93.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.21% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.15% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.67% 93.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.26% 91.38%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 135524281
LOTUS LTS0170206
wikiData Q77421557