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20-Hydroxy-12,28-bis(3-hydroxy-2-methylhex-4-en-2-yl)-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione

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 e6c193e2-dfba-4ff7-9350-b81f79025c7b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name 20-hydroxy-12,28-bis(3-hydroxy-2-methylhex-4-en-2-yl)-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione
SMILES (Canonical) CC=CC(C(C)(C)C1CC=CC=CC=CC(CC2=NC(=CO2)C(=O)OC(CC=CC3C(O3)C=CC=CC4=NC(=CO4)C(=O)O1)C(C)(C)C(C=CC)O)O)O
SMILES (Isomeric) CC=CC(C(C)(C)C1CC=CC=CC=CC(CC2=NC(=CO2)C(=O)OC(CC=CC3C(O3)C=CC=CC4=NC(=CO4)C(=O)O1)C(C)(C)C(C=CC)O)O)O
InChI InChI=1S/C42H52N2O10/c1-7-17-33(46)41(3,4)35-22-13-11-9-10-12-19-28(45)25-38-44-30(27-51-38)40(49)54-36(42(5,6)34(47)18-8-2)23-16-21-32-31(52-32)20-14-15-24-37-43-29(26-50-37)39(48)53-35/h7-21,24,26-28,31-36,45-47H,22-23,25H2,1-6H3
InChI Key CXONDRPTMWQTGL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H52N2O10
Molecular Weight 744.90 g/mol
Exact Mass 744.36219586 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 7.70
Atomic LogP (AlogP) 6.60
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 20-Hydroxy-12,28-bis(3-hydroxy-2-methylhex-4-en-2-yl)-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9378 93.78%
Caco-2 - 0.8555 85.55%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5877 58.77%
OATP2B1 inhibitior + 0.7144 71.44%
OATP1B1 inhibitior + 0.8632 86.32%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9767 97.67%
P-glycoprotein inhibitior + 0.7958 79.58%
P-glycoprotein substrate + 0.5926 59.26%
CYP3A4 substrate + 0.6764 67.64%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.9580 95.80%
CYP2C9 inhibition - 0.8497 84.97%
CYP2C19 inhibition - 0.8582 85.82%
CYP2D6 inhibition - 0.9179 91.79%
CYP1A2 inhibition - 0.8582 85.82%
CYP2C8 inhibition + 0.5509 55.09%
CYP inhibitory promiscuity - 0.9561 95.61%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5043 50.43%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.7675 76.75%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8255 82.55%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6428 64.28%
skin sensitisation - 0.8204 82.04%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.8207 82.07%
Acute Oral Toxicity (c) III 0.4857 48.57%
Estrogen receptor binding + 0.8223 82.23%
Androgen receptor binding + 0.6740 67.40%
Thyroid receptor binding + 0.6660 66.60%
Glucocorticoid receptor binding + 0.7454 74.54%
Aromatase binding + 0.5510 55.10%
PPAR gamma + 0.7537 75.37%
Honey bee toxicity - 0.7708 77.08%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.3924 39.24%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.97% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 91.90% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.10% 85.14%
CHEMBL2039 P27338 Monoamine oxidase B 89.25% 92.51%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.22% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.83% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.99% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.03% 98.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.58% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.25% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.75% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.06% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.65% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.52% 91.07%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.12% 93.65%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.97% 93.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74041726
LOTUS LTS0171133
wikiData Q103818151