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[(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate

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 9e261a34-e32f-49fd-9cf8-cddfa603753a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C7CCC8(C9C1COC9(OC8(C7CC=C6C5)O1)C)C)COC(=O)C)C)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]8([C@@H]9[C@H]1CO[C@@]9(O[C@]8([C@@H]7CC=C6C5)O1)C)C)COC(=O)C)C)C)C)O)OC)O
InChI InChI=1S/C50H78O19/c1-23-39(53)44(57-10)40(54)46(63-23)67-43-26(4)62-38(20-34(43)56-9)66-42-25(3)61-37(19-33(42)55-8)65-41-24(2)60-36(18-32(41)52)64-29-13-16-49(22-58-27(5)51)28(17-29)11-12-31-30(49)14-15-47(6)45-35-21-59-48(45,7)69-50(31,47)68-35/h11,23-26,29-46,52-54H,12-22H2,1-10H3/t23?,24?,25?,26?,29-,30-,31+,32?,33?,34?,35+,36?,37?,38?,39?,40?,41?,42?,43?,44?,45-,46?,47+,48+,49+,50-/m0/s1
InChI Key CXQGCXRSBDXDEL-XEJDSITJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H78O19
Molecular Weight 983.10 g/mol
Exact Mass 982.51373025 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 19
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,7S,10S,11S,14R,15R,16R,19S)-7-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-10-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9407 94.07%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7325 73.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8309 83.09%
OATP1B3 inhibitior + 0.9639 96.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9637 96.37%
P-glycoprotein inhibitior + 0.7534 75.34%
P-glycoprotein substrate + 0.7557 75.57%
CYP3A4 substrate + 0.7414 74.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.9331 93.31%
CYP2C9 inhibition - 0.9189 91.89%
CYP2C19 inhibition - 0.9225 92.25%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.9122 91.22%
CYP2C8 inhibition + 0.7435 74.35%
CYP inhibitory promiscuity - 0.9334 93.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4894 48.94%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9064 90.64%
Skin irritation - 0.5612 56.12%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7803 78.03%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7694 76.94%
skin sensitisation - 0.8876 88.76%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8353 83.53%
Acute Oral Toxicity (c) I 0.5453 54.53%
Estrogen receptor binding + 0.8393 83.93%
Androgen receptor binding + 0.7568 75.68%
Thyroid receptor binding + 0.5374 53.74%
Glucocorticoid receptor binding + 0.7996 79.96%
Aromatase binding + 0.6959 69.59%
PPAR gamma + 0.8326 83.26%
Honey bee toxicity - 0.6266 62.66%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9219 92.19%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.37% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.56% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.14% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.75% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.00% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.76% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.19% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 90.38% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.38% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.70% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.65% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.82% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.72% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.69% 92.94%
CHEMBL5028 O14672 ADAM10 84.33% 97.50%
CHEMBL2581 P07339 Cathepsin D 83.21% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.15% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.48% 91.24%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.91% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.71% 92.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.65% 97.33%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.72% 91.65%
CHEMBL226 P30542 Adenosine A1 receptor 80.07% 95.93%

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 162985260
LOTUS LTS0125964
wikiData Q104971995