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(4S,6Z,8Z,10E,12R,20R,22Z,24R,25S,26E,28Z)-25-hydroxy-4,20-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-12,24-dimethoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,14(34),16,22,26,28,30(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 d9866b90-6ccb-48de-ac1c-4f38fb56de58
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
IUPAC Name (4S,6Z,8Z,10E,12R,20R,22Z,24R,25S,26E,28Z)-25-hydroxy-4,20-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-12,24-dimethoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,14(34),16,22,26,28,30(33)-decaene-2,18-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H58N2O11/c1-9-19-35(48)43(3,4)37-24-15-13-11-12-14-21-30(52-7)27-40-46-32(29-55-40)42(51)57-38(44(5,6)36(49)20-10-2)25-18-23-34(53-8)33(47)22-16-17-26-39-45-31(28-54-39)41(50)56-37/h9-23,26,28-30,33-38,47-49H,24-25,27H2,1-8H3/b12-11-,15-13-,19-9+,20-10+,21-14+,22-16+,23-18-,26-17-/t30-,33-,34+,35-,36-,37-,38+/m0/s1
InChI Key HFENPLHNENNTKH-BDTUGPHFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H58N2O11
Molecular Weight 790.90 g/mol
Exact Mass 790.40406067 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 6.86
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S,6Z,8Z,10E,12R,20R,22Z,24R,25S,26E,28Z)-25-hydroxy-4,20-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-12,24-dimethoxy-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,14(34),16,22,26,28,30(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 + 0.8404 84.04%
Caco-2 - 0.8560 85.60%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5226 52.26%
OATP2B1 inhibitior + 0.7140 71.40%
OATP1B1 inhibitior + 0.8565 85.65%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9814 98.14%
P-glycoprotein inhibitior + 0.7936 79.36%
P-glycoprotein substrate + 0.6592 65.92%
CYP3A4 substrate + 0.6885 68.85%
CYP2C9 substrate - 0.8050 80.50%
CYP2D6 substrate - 0.8616 86.16%
CYP3A4 inhibition - 0.9630 96.30%
CYP2C9 inhibition - 0.8952 89.52%
CYP2C19 inhibition - 0.9095 90.95%
CYP2D6 inhibition - 0.9246 92.46%
CYP1A2 inhibition - 0.8814 88.14%
CYP2C8 inhibition + 0.6334 63.34%
CYP inhibitory promiscuity - 0.9247 92.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.4967 49.67%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9085 90.85%
Skin irritation - 0.7932 79.32%
Skin corrosion - 0.9347 93.47%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8034 80.34%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6303 63.03%
skin sensitisation - 0.8442 84.42%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.7586 75.86%
Acute Oral Toxicity (c) III 0.4928 49.28%
Estrogen receptor binding + 0.8201 82.01%
Androgen receptor binding + 0.6882 68.82%
Thyroid receptor binding + 0.6766 67.66%
Glucocorticoid receptor binding + 0.7601 76.01%
Aromatase binding + 0.5552 55.52%
PPAR gamma + 0.7613 76.13%
Honey bee toxicity - 0.6843 68.43%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity - 0.3675 36.75%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.09% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.09% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.67% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.89% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.80% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.57% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.23% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.16% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.72% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.57% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.51% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 87.47% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.08% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.56% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.45% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.09% 92.62%
CHEMBL1902 P62942 FK506-binding protein 1A 80.47% 97.05%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.44% 93.65%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.08% 96.00%

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 163188877
LOTUS LTS0101263
wikiData Q105027256