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4,22-Bis(3-hydroxy-2-methylhex-4-en-2-yl)-30-methoxy-3,7,10,17,21,33-hexaoxa-35,36-diazapentacyclo[30.2.1.116,19.06,8.09,11]hexatriaconta-1(34),12,14,16(36),18,24,26,28,32(35)-nonaene-2,20-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 58cdca00-9468-4199-991a-76ff474f0784
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name 4,22-bis(3-hydroxy-2-methylhex-4-en-2-yl)-30-methoxy-3,7,10,17,21,33-hexaoxa-35,36-diazapentacyclo[30.2.1.116,19.06,8.09,11]hexatriaconta-1(34),12,14,16(36),18,24,26,28,32(35)-nonaene-2,20-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H54N2O11/c1-8-17-32(46)42(3,4)34-21-14-12-10-11-13-19-27(50-7)23-37-45-29(26-52-37)41(49)56-35(43(5,6)33(47)18-9-2)24-31-39(54-31)38-30(53-38)20-15-16-22-36-44-28(25-51-36)40(48)55-34/h8-20,22,25-27,30-35,38-39,46-47H,21,23-24H2,1-7H3
InChI Key QBKIVBASHDDBID-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H54N2O11
Molecular Weight 774.90 g/mol
Exact Mass 774.37276054 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.46
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,22-Bis(3-hydroxy-2-methylhex-4-en-2-yl)-30-methoxy-3,7,10,17,21,33-hexaoxa-35,36-diazapentacyclo[30.2.1.116,19.06,8.09,11]hexatriaconta-1(34),12,14,16(36),18,24,26,28,32(35)-nonaene-2,20-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8629 86.29%
Caco-2 - 0.8562 85.62%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5440 54.40%
OATP2B1 inhibitior + 0.7129 71.29%
OATP1B1 inhibitior + 0.8475 84.75%
OATP1B3 inhibitior + 0.9267 92.67%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9758 97.58%
P-glycoprotein inhibitior + 0.7967 79.67%
P-glycoprotein substrate + 0.6763 67.63%
CYP3A4 substrate + 0.7159 71.59%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.9490 94.90%
CYP2C9 inhibition - 0.8503 85.03%
CYP2C19 inhibition - 0.8599 85.99%
CYP2D6 inhibition - 0.9039 90.39%
CYP1A2 inhibition - 0.8396 83.96%
CYP2C8 inhibition + 0.7261 72.61%
CYP inhibitory promiscuity - 0.9279 92.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4842 48.42%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.7846 78.46%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8153 81.53%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6678 66.78%
skin sensitisation - 0.8320 83.20%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.7436 74.36%
Acute Oral Toxicity (c) III 0.5047 50.47%
Estrogen receptor binding + 0.8096 80.96%
Androgen receptor binding + 0.6732 67.32%
Thyroid receptor binding + 0.6596 65.96%
Glucocorticoid receptor binding + 0.7579 75.79%
Aromatase binding + 0.5511 55.11%
PPAR gamma + 0.7626 76.26%
Honey bee toxicity - 0.6377 63.77%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.4714 47.14%

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 95.60% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.02% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.96% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.59% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.26% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.60% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.23% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.92% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.16% 97.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.06% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.79% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.63% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.13% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.94% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.17% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.75% 93.03%
CHEMBL2581 P07339 Cathepsin D 82.76% 98.95%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 82.52% 93.85%
CHEMBL230 P35354 Cyclooxygenase-2 81.28% 89.63%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.99% 92.29%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.96% 98.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.79% 99.23%

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 74022610
LOTUS LTS0173547
wikiData Q104195658