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Diasteltoxin B

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 d8e132b1-8e39-4ca3-b0f5-478628cc80e1
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name (1R,6R,7S,8R)-7-[(1E,3E)-4-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]buta-1,3-dienyl]-1-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-5-methoxy-8-(4-methoxy-3-methyl-6-oxopyran-2-yl)-6-methyl-2-oxabicyclo[4.2.0]oct-4-en-3-one
SMILES (Canonical) CCC1C(C2(C(C(OC2O1)C=CC=CC=CC34C(C(C3(C(=CC(=O)O4)OC)C)C=CC=CC5C(C6(C(O5)OC(C6(C)O)CC)C)O)C7=C(C(=CC(=O)O7)OC)C)O)C)(C)O
SMILES (Isomeric) CC[C@@H]1[C@]([C@]2([C@H]([C@H](O[C@H]2O1)/C=C/C=C/C=C/[C@@]34[C@H]([C@@H]([C@@]3(C(=CC(=O)O4)OC)C)/C=C/C=C/[C@@H]5[C@@H]([C@]6([C@@H](O5)O[C@@H]([C@]6(C)O)CC)C)O)C7=C(C(=CC(=O)O7)OC)C)O)C)(C)O
InChI InChI=1S/C46H60O14/c1-11-30-44(7,51)42(5)37(49)27(55-39(42)57-30)20-15-13-14-18-22-46-35(36-25(3)29(53-9)23-33(47)59-36)26(41(46,4)32(54-10)24-34(48)60-46)19-16-17-21-28-38(50)43(6)40(56-28)58-31(12-2)45(43,8)52/h13-24,26-28,30-31,35,37-40,49-52H,11-12H2,1-10H3/b14-13+,19-16+,20-15+,21-17+,22-18+/t26-,27+,28+,30+,31+,35+,37-,38-,39-,40-,41+,42-,43-,44-,45-,46+/m0/s1
InChI Key GLGGKZWUHICGAB-CKSYNCPQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H60O14
Molecular Weight 837.00 g/mol
Exact Mass 836.39830658 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Diasteltoxin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 - 0.8557 85.57%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6438 64.38%
OATP2B1 inhibitior - 0.5735 57.35%
OATP1B1 inhibitior + 0.8364 83.64%
OATP1B3 inhibitior - 0.2610 26.10%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9719 97.19%
P-glycoprotein inhibitior + 0.7523 75.23%
P-glycoprotein substrate + 0.6557 65.57%
CYP3A4 substrate + 0.6903 69.03%
CYP2C9 substrate - 0.8013 80.13%
CYP2D6 substrate - 0.8760 87.60%
CYP3A4 inhibition - 0.7091 70.91%
CYP2C9 inhibition - 0.6854 68.54%
CYP2C19 inhibition - 0.7582 75.82%
CYP2D6 inhibition - 0.9263 92.63%
CYP1A2 inhibition - 0.8505 85.05%
CYP2C8 inhibition + 0.7581 75.81%
CYP inhibitory promiscuity + 0.5414 54.14%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4640 46.40%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9041 90.41%
Skin irritation - 0.7389 73.89%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8166 81.66%
Micronuclear + 0.5259 52.59%
Hepatotoxicity + 0.5232 52.32%
skin sensitisation - 0.8126 81.26%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5586 55.86%
Acute Oral Toxicity (c) III 0.3499 34.99%
Estrogen receptor binding + 0.7857 78.57%
Androgen receptor binding + 0.7672 76.72%
Thyroid receptor binding + 0.6490 64.90%
Glucocorticoid receptor binding + 0.7198 71.98%
Aromatase binding + 0.6110 61.10%
PPAR gamma + 0.7542 75.42%
Honey bee toxicity - 0.7196 71.96%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9763 97.63%

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 98.02% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 96.25% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.89% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.13% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 93.32% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.31% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.05% 86.33%
CHEMBL2581 P07339 Cathepsin D 91.65% 98.95%
CHEMBL1871 P10275 Androgen Receptor 91.46% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.10% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.28% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.56% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.94% 82.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.85% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.52% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.70% 96.90%
CHEMBL4208 P20618 Proteasome component C5 82.92% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.87% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.11% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.35% 91.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.18% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.01% 97.36%

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 132523154
LOTUS LTS0080822
wikiData Q77420427