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12,29-Bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-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 557fe73b-7dfb-40e4-af4e-874fa878b355
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name 12,29-bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H54N2O11/c1-8-14-34(46)42(3,4)36-20-13-18-32-33(54-32)23-22-27(50-7)24-39-45-29(26-52-39)41(49)56-37(43(5,6)35(47)15-9-2)19-12-17-31-30(53-31)16-10-11-21-38-44-28(25-51-38)40(48)55-36/h8-18,21-23,25-27,30-37,46-47H,19-20,24H2,1-7H3
InChI Key DUKYFBNEOVBQQG-UHFFFAOYSA-N
Popularity 0 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 6.80
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 12,29-Bis(3-hydroxy-2-methylhex-4-en-2-yl)-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8935 89.35%
Caco-2 - 0.8552 85.52%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5964 59.64%
OATP2B1 inhibitior + 0.7129 71.29%
OATP1B1 inhibitior + 0.8572 85.72%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9736 97.36%
P-glycoprotein inhibitior + 0.7942 79.42%
P-glycoprotein substrate + 0.5932 59.32%
CYP3A4 substrate + 0.6794 67.94%
CYP2C9 substrate - 0.8034 80.34%
CYP2D6 substrate - 0.8533 85.33%
CYP3A4 inhibition - 0.9410 94.10%
CYP2C9 inhibition - 0.8312 83.12%
CYP2C19 inhibition - 0.8408 84.08%
CYP2D6 inhibition - 0.9120 91.20%
CYP1A2 inhibition - 0.8302 83.02%
CYP2C8 inhibition + 0.5743 57.43%
CYP inhibitory promiscuity - 0.9262 92.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4996 49.96%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.7868 78.68%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8169 81.69%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8387 83.87%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.7713 77.13%
Acute Oral Toxicity (c) III 0.4988 49.88%
Estrogen receptor binding + 0.8141 81.41%
Androgen receptor binding + 0.6738 67.38%
Thyroid receptor binding + 0.6500 65.00%
Glucocorticoid receptor binding + 0.7430 74.30%
Aromatase binding + 0.5576 55.76%
PPAR gamma + 0.7607 76.07%
Honey bee toxicity - 0.7624 76.24%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.4165 41.65%

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 95.80% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.32% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.49% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 90.61% 94.73%
CHEMBL2581 P07339 Cathepsin D 90.29% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.72% 99.17%
CHEMBL2039 P27338 Monoamine oxidase B 89.28% 92.51%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.16% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 87.90% 89.63%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.58% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.50% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.30% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.20% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.46% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.82% 97.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.53% 93.03%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 84.17% 93.85%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.01% 97.09%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.33% 93.65%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.30% 92.62%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.76% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.72% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.53% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.30% 91.07%

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 73698836
LOTUS LTS0268922
wikiData Q103818719