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Waldiomycin

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 f7f526b8-d060-48cb-a161-b6364fab7a82
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (2S,4S,5S)-2,4-dimethyl-5-[(1E,3E,5E)-7-[(2R,3S,6R)-2-methyl-6-[(2S,3R)-2,3,8-trihydroxy-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=C(C3=O)C=CC5=C4C(=O)C(C(C5)(C)O)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=C(C3=O)C=CC5=C4C(=O)[C@H]([C@](C5)(C)O)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/C38H38O13/c1-18-24(49-27(39)10-8-6-5-7-9-25-19(2)50-38(4,51-25)36(45)46)15-16-26(48-18)21-13-14-23-30(31(21)40)33(42)22-12-11-20-17-37(3,47)35(44)34(43)28(20)29(22)32(23)41/h5-14,18-19,24-26,35,40,44,47H,15-17H2,1-4H3,(H,45,46)/b6-5+,9-7+,10-8+/t18-,19+,24+,25+,26-,35-,37-,38+/m1/s1
InChI Key LGLUNKKVFSUDLD-WUDSKPCRSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C38H38O13
Molecular Weight 702.70 g/mol
Exact Mass 702.23124126 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Waldiomycin

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 - 0.8585 85.85%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7556 75.56%
OATP2B1 inhibitior + 0.5744 57.44%
OATP1B1 inhibitior + 0.8448 84.48%
OATP1B3 inhibitior - 0.2354 23.54%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8108 81.08%
BSEP inhibitior + 0.9505 95.05%
P-glycoprotein inhibitior + 0.7850 78.50%
P-glycoprotein substrate + 0.7039 70.39%
CYP3A4 substrate + 0.7350 73.50%
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 + 0.7290 72.90%
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 - 0.9142 91.42%
Skin irritation - 0.6871 68.71%
Skin corrosion - 0.8881 88.81%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7506 75.06%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8700 87.00%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6575 65.75%
Acute Oral Toxicity (c) I 0.5648 56.48%
Estrogen receptor binding + 0.8284 82.84%
Androgen receptor binding + 0.7691 76.91%
Thyroid receptor binding + 0.6126 61.26%
Glucocorticoid receptor binding + 0.7530 75.30%
Aromatase binding + 0.6321 63.21%
PPAR gamma + 0.6921 69.21%
Honey bee toxicity - 0.7495 74.95%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
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 99.71% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.89% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.63% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.56% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.40% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 93.54% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.49% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.32% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.25% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.95% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 90.86% 91.19%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.82% 95.64%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.26% 96.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.53% 97.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.26% 93.03%
CHEMBL4040 P28482 MAP kinase ERK2 87.04% 83.82%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.81% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.64% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.44% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 84.29% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.22% 97.09%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.25% 80.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.20% 92.94%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.90% 94.08%

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 72197554
LOTUS LTS0187627
wikiData Q105032580