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Baumycins

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 0fbac60b-ccb7-4643-a67e-952f12be54af
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[3-hydroxy-1-(1-hydroxypropan-2-yloxy)butoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H43NO13/c1-14(37)9-23(45-15(2)13-36)48-33-16(3)46-24(10-20(33)35)47-22-12-34(43,17(4)38)11-19-26(22)32(42)28-27(30(19)40)29(39)18-7-6-8-21(44-5)25(18)31(28)41/h6-8,14-16,20,22-24,33,36-37,40,42-43H,9-13,35H2,1-5H3/t14?,15?,16-,20-,22-,23?,24-,33+,34-/m0/s1
InChI Key MWURQTZZKGQQIE-GRZLGHIZSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C34H43NO13
Molecular Weight 673.70 g/mol
Exact Mass 673.27344043 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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64314-28-9
Baumycin A1
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-[3-hydroxy-1-(1-hydroxypropan-2-yloxy)butoxy]-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
5,12-Naphthacenedione, 8-acetyl-10-((3-amino-2,3,6-trideoxy-4-O-(3-hydroxy-1-(2-hydroxy-1-methylethoxy)butyl)-alpha-L-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-, (8S-cis)-

2D Structure

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2D Structure of Baumycins

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7842 78.42%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Nucleus 0.7412 74.12%
OATP2B1 inhibitior - 0.5908 59.08%
OATP1B1 inhibitior + 0.8615 86.15%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6677 66.77%
P-glycoprotein inhibitior + 0.6620 66.20%
P-glycoprotein substrate + 0.9340 93.40%
CYP3A4 substrate + 0.7078 70.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8218 82.18%
CYP3A4 inhibition - 0.6694 66.94%
CYP2C9 inhibition - 0.8690 86.90%
CYP2C19 inhibition - 0.8900 89.00%
CYP2D6 inhibition - 0.9168 91.68%
CYP1A2 inhibition - 0.6110 61.10%
CYP2C8 inhibition - 0.6916 69.16%
CYP inhibitory promiscuity - 0.8134 81.34%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6151 61.51%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9302 93.02%
Skin irritation - 0.8049 80.49%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis + 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4479 44.79%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8862 88.62%
Respiratory toxicity + 0.9444 94.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6831 68.31%
Acute Oral Toxicity (c) III 0.4940 49.40%
Estrogen receptor binding + 0.8610 86.10%
Androgen receptor binding + 0.8487 84.87%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8312 83.12%
Aromatase binding + 0.7673 76.73%
PPAR gamma + 0.7806 78.06%
Honey bee toxicity - 0.6846 68.46%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8347 83.47%

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 99.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.69% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.00% 97.09%
CHEMBL2581 P07339 Cathepsin D 97.75% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.55% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.03% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.16% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.57% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.39% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.21% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.84% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.66% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.22% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.49% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.43% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.15% 96.21%
CHEMBL4208 P20618 Proteasome component C5 85.80% 90.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.99% 90.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.05% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.68% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.23% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.20% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.01% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.83% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.57% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.33% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.20% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.89% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.79% 100.00%

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 125122
LOTUS LTS0057735
wikiData Q105173810