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Lactoquinomycin 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 14e93091-5539-4022-917d-6ea5fe061800
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-17-methyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione
SMILES (Canonical) CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C45C6C(CC(=O)O6)OC(C4(C3=O)O5)C)O)N(C)C)O
SMILES (Isomeric) CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C45C6C(CC(=O)O6)OC(C4(C3=O)O5)C)O)N(C)C)O
InChI InChI=1S/C24H27NO9/c1-9-18(27)13(25(3)4)7-14(31-9)11-5-6-12-17(19(11)28)21(30)23-10(2)32-15-8-16(26)33-22(15)24(23,34-23)20(12)29/h5-6,9-10,13-15,18,22,27-28H,7-8H2,1-4H3
InChI Key UKGUMAYTBDAONQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H27NO9
Molecular Weight 473.50 g/mol
Exact Mass 473.16858144 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.52
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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101342-94-3
5-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-17-methyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione
DTXSID40906072
5a,11a-Epoxy-5H-furo(3,2-b)naphtho(2,3-d)pyran-2,6,11(3H)-trione, 3a,11b-dihydro-7-hydroxy-5-methyl-8-(2,3,6-trideoxy-3-(dimethylamino)-beta-arabino-hexopyranosyl)-
1,5-Anhydro-2,3,6-trideoxy-3-(dimethylamino)-1-(7-hydroxy-5-methyl-2,6,11-trioxo-2,3,3a,6,11,11b-hexahydro-5H-5a,11a-epoxyfuro[3,2-b]naphtho[2,3-d]pyran-8-yl)hexitol

2D Structure

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2D Structure of Lactoquinomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8659 86.59%
Caco-2 - 0.6991 69.91%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4099 40.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8122 81.22%
OATP1B3 inhibitior + 0.9098 90.98%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.6414 64.14%
P-glycoprotein inhibitior - 0.4592 45.92%
P-glycoprotein substrate + 0.6800 68.00%
CYP3A4 substrate + 0.7187 71.87%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.7801 78.01%
CYP3A4 inhibition + 0.5087 50.87%
CYP2C9 inhibition - 0.7585 75.85%
CYP2C19 inhibition - 0.7303 73.03%
CYP2D6 inhibition - 0.8432 84.32%
CYP1A2 inhibition - 0.6415 64.15%
CYP2C8 inhibition - 0.5656 56.56%
CYP inhibitory promiscuity - 0.8537 85.37%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5078 50.78%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9373 93.73%
Skin irritation - 0.7813 78.13%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6661 66.61%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.8524 85.24%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5786 57.86%
Acute Oral Toxicity (c) III 0.4657 46.57%
Estrogen receptor binding + 0.6441 64.41%
Androgen receptor binding + 0.6660 66.60%
Thyroid receptor binding - 0.5474 54.74%
Glucocorticoid receptor binding + 0.7290 72.90%
Aromatase binding + 0.6758 67.58%
PPAR gamma + 0.5525 55.25%
Honey bee toxicity - 0.7583 75.83%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.8636 86.36%

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 98.19% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.72% 89.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 93.64% 95.64%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.79% 85.11%
CHEMBL2996 Q05655 Protein kinase C delta 91.57% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.27% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.11% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.09% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 90.70% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.46% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.21% 97.09%
CHEMBL299 P17252 Protein kinase C alpha 89.79% 98.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.45% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.43% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.12% 93.03%
CHEMBL1951 P21397 Monoamine oxidase A 85.35% 91.49%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.92% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.92% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.19% 96.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.67% 93.56%
CHEMBL2535 P11166 Glucose transporter 81.91% 98.75%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.74% 83.10%

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.
Plagiochila asplenioides
Plagiochila parvifolia
Plagiochila semidecurrens

Cross-Links

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PubChem 130509
LOTUS LTS0263389
wikiData Q105275903