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4,20-Bis(3-hydroxy-2-methylhex-4-en-2-yl)-12,28-dimethoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,14(34),16,22,24,26,30(33)-decaene-2,18-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 d7b0378c-0136-4df3-b653-0096b03fb84f
Taxonomy Organoheterocyclic compounds > Azoles > Oxazoles
IUPAC Name 4,20-bis(3-hydroxy-2-methylhex-4-en-2-yl)-12,28-dimethoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,14(34),16,22,24,26,30(33)-decaene-2,18-dione
SMILES (Canonical) CC=CC(C(C)(C)C1CC=CC=CC=CC(CC2=NC(=CO2)C(=O)OC(CC=CC=CC=CC(CC3=NC(=CO3)C(=O)O1)OC)C(C)(C)C(C=CC)O)OC)O
SMILES (Isomeric) CC=CC(C(C)(C)C1CC=CC=CC=CC(CC2=NC(=CO2)C(=O)OC(CC=CC=CC=CC(CC3=NC(=CO3)C(=O)O1)OC)C(C)(C)C(C=CC)O)OC)O
InChI InChI=1S/C44H58N2O10/c1-9-21-35(47)43(3,4)37-25-19-15-11-13-17-23-32(52-8)28-40-46-34(30-54-40)42(50)56-38(44(5,6)36(48)22-10-2)26-20-16-12-14-18-24-31(51-7)27-39-45-33(29-53-39)41(49)55-37/h9-24,29-32,35-38,47-48H,25-28H2,1-8H3
InChI Key FGVAPNZAWLGHCU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H58N2O10
Molecular Weight 774.90 g/mol
Exact Mass 774.40914605 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.59
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,20-Bis(3-hydroxy-2-methylhex-4-en-2-yl)-12,28-dimethoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,14(34),16,22,24,26,30(33)-decaene-2,18-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8915 89.15%
Caco-2 - 0.8509 85.09%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5986 59.86%
OATP2B1 inhibitior + 0.5756 57.56%
OATP1B1 inhibitior + 0.8848 88.48%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9905 99.05%
P-glycoprotein inhibitior + 0.8017 80.17%
P-glycoprotein substrate - 0.5359 53.59%
CYP3A4 substrate + 0.6340 63.40%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8447 84.47%
CYP3A4 inhibition - 0.9667 96.67%
CYP2C9 inhibition - 0.8687 86.87%
CYP2C19 inhibition - 0.8933 89.33%
CYP2D6 inhibition - 0.9281 92.81%
CYP1A2 inhibition - 0.8755 87.55%
CYP2C8 inhibition + 0.4863 48.63%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5084 50.84%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.7988 79.88%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7900 79.00%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6178 61.78%
skin sensitisation - 0.8518 85.18%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6781 67.81%
Acute Oral Toxicity (c) III 0.5188 51.88%
Estrogen receptor binding + 0.8064 80.64%
Androgen receptor binding + 0.6938 69.38%
Thyroid receptor binding + 0.6670 66.70%
Glucocorticoid receptor binding + 0.7545 75.45%
Aromatase binding + 0.5270 52.70%
PPAR gamma + 0.7730 77.30%
Honey bee toxicity - 0.7358 73.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.4302 43.02%

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 95.53% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.04% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.11% 85.14%
CHEMBL2581 P07339 Cathepsin D 90.18% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.69% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 89.46% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.15% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.82% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.30% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.26% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.01% 99.23%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.80% 93.65%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.82% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.26% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.93% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.44% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.22% 97.33%
CHEMBL2039 P27338 Monoamine oxidase B 81.89% 92.51%
CHEMBL1902 P62942 FK506-binding protein 1A 80.79% 97.05%

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 72764815
LOTUS LTS0020429
wikiData Q103818993