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(4S,6Z,8Z,10E,12R,20R,22Z,24R,25S,26E,28Z)-24,25-dihydroxy-4,20-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-12-methoxy-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 8e2e601c-c7c9-4bc8-887c-ea7fe90a7848
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)-24,25-dihydroxy-4,20-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-12-methoxy-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) CC=CC(C(C)(C)C1CC=CC=CC=CC(CC2=NC(=CO2)C(=O)OC(CC=CC(C(C=CC=CC3=NC(=CO3)C(=O)O1)O)O)C(C)(C)C(C=CC)O)OC)O
SMILES (Isomeric) C/C=C/[C@@H](C(C)(C)[C@@H]1C/C=C\C=C/C=C/[C@@H](CC2=NC(=CO2)C(=O)O[C@H](C/C=C\[C@H]([C@H](/C=C/C=C\C3=NC(=CO3)C(=O)O1)O)O)C(C)(C)[C@H](/C=C/C)O)OC)O
InChI InChI=1S/C43H56N2O11/c1-8-18-34(48)42(3,4)36-23-14-12-10-11-13-20-29(52-7)26-39-45-31(28-54-39)41(51)56-37(43(5,6)35(49)19-9-2)24-17-22-33(47)32(46)21-15-16-25-38-44-30(27-53-38)40(50)55-36/h8-22,25,27-29,32-37,46-49H,23-24,26H2,1-7H3/b11-10-,14-12-,18-8+,19-9+,20-13+,21-15+,22-17-,25-16-/t29-,32-,33+,34-,35-,36-,37+/m0/s1
InChI Key UTZXDLCIVUPSDX-FTXKSLCASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H56N2O11
Molecular Weight 776.90 g/mol
Exact Mass 776.38841061 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.21
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 7

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)-24,25-dihydroxy-4,20-bis[(E,3S)-3-hydroxy-2-methylhex-4-en-2-yl]-12-methoxy-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 + 0.7445 74.45%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5317 53.17%
OATP2B1 inhibitior + 0.7140 71.40%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9727 97.27%
P-glycoprotein inhibitior + 0.7849 78.49%
P-glycoprotein substrate + 0.6207 62.07%
CYP3A4 substrate + 0.6836 68.36%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8615 86.15%
CYP3A4 inhibition - 0.9593 95.93%
CYP2C9 inhibition - 0.8957 89.57%
CYP2C19 inhibition - 0.9099 90.99%
CYP2D6 inhibition - 0.9203 92.03%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.6054 60.54%
CYP inhibitory promiscuity - 0.9501 95.01%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5132 51.32%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9086 90.86%
Skin irritation - 0.7894 78.94%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7828 78.28%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5928 59.28%
skin sensitisation - 0.8434 84.34%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7509 75.09%
Acute Oral Toxicity (c) III 0.5156 51.56%
Estrogen receptor binding + 0.8090 80.90%
Androgen receptor binding + 0.6867 68.67%
Thyroid receptor binding + 0.6666 66.66%
Glucocorticoid receptor binding + 0.7576 75.76%
Aromatase binding + 0.5359 53.59%
PPAR gamma + 0.7573 75.73%
Honey bee toxicity - 0.6722 67.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.6667 66.67%

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 95.23% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.88% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.57% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.81% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.34% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.19% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 87.83% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.58% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.56% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.93% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.92% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.33% 93.03%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.17% 93.65%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.93% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.56% 97.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.11% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.90% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.46% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.66% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 80.53% 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 163195344
LOTUS LTS0220114
wikiData Q105279195