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Fradimycin 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 ff6276bd-7499-4779-b024-7905b4997776
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (2S,4S,5S)-2,4-dimethyl-5-[(1E,3E,5E)-7-[(2R,3S,6R)-2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl)oxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-1,3-dioxolane-2-carboxylic acid
SMILES (Canonical) CC1C(CCC(O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=C(C=C4C3=O)O)CC(C(C5=O)O)(C)O)O)OC(=O)C=CC=CC=CC6C(OC(O6)(C)C(=O)O)C
SMILES (Isomeric) C[C@@H]1[C@H](CC[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=C(C=C4C3=O)O)CC(C(C5=O)O)(C)O)O)OC(=O)/C=C/C=C/C=C/[C@H]6[C@@H](O[C@](O6)(C)C(=O)O)C
InChI InChI=1S/C38H38O14/c1-17-24(50-27(40)10-8-6-5-7-9-25-18(2)51-38(4,52-25)36(46)47)13-14-26(49-17)19-11-12-20-30(31(19)41)33(43)21-15-23(39)22-16-37(3,48)35(45)34(44)29(22)28(21)32(20)42/h5-12,15,17-18,24-26,35,39,41,45,48H,13-14,16H2,1-4H3,(H,46,47)/b6-5+,9-7+,10-8+/t17-,18+,24+,25+,26-,35?,37?,38+/m1/s1
InChI Key SBGGQXGOQWLPLU-JSBUERMESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H38O14
Molecular Weight 718.70 g/mol
Exact Mass 718.22615588 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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1429166-72-2
(2S,4S,5S)-2,4-dimethyl-5-[(1E,3E,5E)-7-[(2R,3S,6R)-2-methyl-6-(2,3,5,8-tetrahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-9-yl)oxan-3-yl]oxy-7-oxohepta-1,3,5-trienyl]-1,3-dioxolane-2-carboxylic acid

2D Structure

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2D Structure of Fradimycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9469 94.69%
Caco-2 - 0.8608 86.08%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7556 75.56%
OATP2B1 inhibitior + 0.5732 57.32%
OATP1B1 inhibitior + 0.8357 83.57%
OATP1B3 inhibitior - 0.2354 23.54%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8108 81.08%
BSEP inhibitior + 0.9560 95.60%
P-glycoprotein inhibitior + 0.7668 76.68%
P-glycoprotein substrate + 0.6959 69.59%
CYP3A4 substrate + 0.7314 73.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8861 88.61%
CYP3A4 inhibition - 0.7576 75.76%
CYP2C9 inhibition - 0.8584 85.84%
CYP2C19 inhibition - 0.8847 88.47%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.7616 76.16%
CYP2C8 inhibition + 0.7730 77.30%
CYP inhibitory promiscuity - 0.9194 91.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4779 47.79%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9136 91.36%
Skin irritation - 0.6871 68.71%
Skin corrosion - 0.8881 88.81%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7316 73.16%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8700 87.00%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7302 73.02%
Acute Oral Toxicity (c) I 0.5648 56.48%
Estrogen receptor binding + 0.8297 82.97%
Androgen receptor binding + 0.7666 76.66%
Thyroid receptor binding + 0.5975 59.75%
Glucocorticoid receptor binding + 0.7536 75.36%
Aromatase binding + 0.6449 64.49%
PPAR gamma + 0.6953 69.53%
Honey bee toxicity - 0.7660 76.60%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9919 99.19%

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 99.89% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.57% 91.49%
CHEMBL2581 P07339 Cathepsin D 98.11% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.51% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.10% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.56% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.22% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.00% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.85% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.28% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 90.97% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.91% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.88% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 89.80% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.90% 91.07%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.85% 96.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.06% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.36% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.05% 99.15%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.33% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.03% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.85% 93.03%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.77% 80.00%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 82.70% 100.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.19% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.06% 97.09%

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 139583963
LOTUS LTS0011637
wikiData Q75069857