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(-)-Intercedenside 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 2a3cae0e-591e-43c2-831b-37abe581d7a0
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
IUPAC Name [(2S,4S,5R,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-3-enyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(C(CC6(C5=CCC4C3(C)C)C)OC(=O)C)C(OC7=O)(C)CCC=C(C)C)C)OS(=O)(=O)O)O)O)O)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)COS(=O)(=O)O)O)OC)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@@]4([C@@H]5CC[C@]67[C@H]([C@H](C[C@]6(C5=CC[C@H]4C3(C)C)C)OC(=O)C)[C@](OC7=O)(C)CCC=C(C)C)C)OS(=O)(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O)OC)O)O
InChI InChI=1S/C55H86O28S2/c1-24(2)12-11-17-54(9)45-30(76-26(4)56)20-53(8)28-13-14-33-51(5,6)34(16-18-52(33,7)27(28)15-19-55(45,53)50(64)82-54)78-49-44(36(59)32(22-73-49)83-85(68,69)70)81-47-38(61)37(60)41(25(3)75-47)79-46-39(62)42(29(57)21-72-46)80-48-40(63)43(71-10)35(58)31(77-48)23-74-84(65,66)67/h12-13,25,27,29-49,57-63H,11,14-23H2,1-10H3,(H,65,66,67)(H,68,69,70)/t25-,27-,29-,30+,31-,32-,33+,34+,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,52-,53+,54+,55-/m1/s1
InChI Key BTKQPLUOMJSJAV-JHQKKJRDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H86O28S2
Molecular Weight 1259.40 g/mol
Exact Mass 1258.47470443 g/mol
Topological Polar Surface Area (TPSA) 421.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.45
H-Bond Acceptor 26
H-Bond Donor 9
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (-)-Intercedenside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8849 88.49%
Caco-2 - 0.8612 86.12%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5713 57.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7866 78.66%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9513 95.13%
P-glycoprotein inhibitior + 0.7442 74.42%
P-glycoprotein substrate + 0.7625 76.25%
CYP3A4 substrate + 0.7535 75.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8815 88.15%
CYP3A4 inhibition - 0.8004 80.04%
CYP2C9 inhibition - 0.7438 74.38%
CYP2C19 inhibition - 0.7159 71.59%
CYP2D6 inhibition - 0.8691 86.91%
CYP1A2 inhibition - 0.7478 74.78%
CYP2C8 inhibition + 0.7972 79.72%
CYP inhibitory promiscuity - 0.8886 88.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5700 57.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.7526 75.26%
Skin corrosion - 0.9116 91.16%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7425 74.25%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5091 50.91%
skin sensitisation - 0.8458 84.58%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8430 84.30%
Acute Oral Toxicity (c) III 0.5732 57.32%
Estrogen receptor binding + 0.6872 68.72%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding + 0.6905 69.05%
Glucocorticoid receptor binding + 0.8006 80.06%
Aromatase binding + 0.6778 67.78%
PPAR gamma + 0.8180 81.80%
Honey bee toxicity - 0.6129 61.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9900 99.00%

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 98.56% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.67% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.51% 97.36%
CHEMBL1937 Q92769 Histone deacetylase 2 94.45% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.36% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 91.89% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.63% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.09% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.56% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.69% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.32% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.84% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.39% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.14% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 87.45% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.37% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 86.56% 91.19%
CHEMBL1871 P10275 Androgen Receptor 85.80% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 85.58% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.47% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.25% 97.14%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.17% 89.67%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.01% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.81% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.44% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.37% 95.83%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.76% 91.03%
CHEMBL5028 O14672 ADAM10 81.00% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.49% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 80.33% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.00% 90.08%

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 163103583
LOTUS LTS0054468
wikiData Q104945680