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17-O-demethylgeldanamycin hydroquinone

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 cc6f4805-3651-46e9-ac3b-ded4c2bb41b5
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,19,20,22-tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
SMILES (Canonical) CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=C(C(=C2O)C1)O)O)C)OC)OC(=O)N)C)C)O)OC
SMILES (Isomeric) C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=C(C(=C2O)C1)O)O)/C)OC)OC(=O)N)\C)C)O)OC
InChI InChI=1S/C28H40N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h7-9,12-14,16,21-23,26,31-34H,10-11H2,1-6H3,(H2,29,36)(H,30,35)/b9-7-,15-8+,17-12+/t14-,16+,21+,22+,23-,26+/m1/s1
InChI Key SSTZKOMSVQUZSD-LVBRMASUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H40N2O9
Molecular Weight 548.60 g/mol
Exact Mass 548.27338086 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.26
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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17-O-demethylgeldanamycin hydroquinone

2D Structure

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2D Structure of 17-O-demethylgeldanamycin hydroquinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8286 82.86%
Caco-2 - 0.7904 79.04%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.4638 46.38%
OATP2B1 inhibitior - 0.8542 85.42%
OATP1B1 inhibitior + 0.8823 88.23%
OATP1B3 inhibitior + 0.9299 92.99%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8786 87.86%
P-glycoprotein inhibitior + 0.8286 82.86%
P-glycoprotein substrate + 0.8777 87.77%
CYP3A4 substrate + 0.6849 68.49%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.9115 91.15%
CYP2C9 inhibition - 0.8419 84.19%
CYP2C19 inhibition - 0.8013 80.13%
CYP2D6 inhibition - 0.8921 89.21%
CYP1A2 inhibition - 0.7596 75.96%
CYP2C8 inhibition + 0.6478 64.78%
CYP inhibitory promiscuity - 0.9654 96.54%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6096 60.96%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9380 93.80%
Skin irritation - 0.8045 80.45%
Skin corrosion - 0.9391 93.91%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5162 51.62%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8649 86.49%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8194 81.94%
Acute Oral Toxicity (c) III 0.6435 64.35%
Estrogen receptor binding + 0.7588 75.88%
Androgen receptor binding + 0.8030 80.30%
Thyroid receptor binding + 0.6022 60.22%
Glucocorticoid receptor binding + 0.8569 85.69%
Aromatase binding + 0.5660 56.60%
PPAR gamma + 0.7490 74.90%
Honey bee toxicity - 0.7049 70.49%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9358 93.58%

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 99.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.72% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.34% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.44% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.42% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.84% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.04% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.82% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.18% 91.07%
CHEMBL3038469 P24941 CDK2/Cyclin A 90.43% 91.38%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.40% 94.80%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 89.31% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.03% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.94% 97.25%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 88.03% 92.68%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 87.49% 95.70%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.73% 85.11%
CHEMBL2581 P07339 Cathepsin D 86.71% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.54% 91.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.04% 94.00%
CHEMBL2535 P11166 Glucose transporter 86.03% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.00% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.83% 93.03%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.07% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.59% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.56% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 81.40% 91.19%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.12% 80.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.11% 96.95%
CHEMBL4208 P20618 Proteasome component C5 80.30% 90.00%

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 44440189
LOTUS LTS0252887
wikiData Q77420822