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

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 27bfe15c-268d-41df-a02e-ecd2e7f69c91
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 2-[6-[6-[4-hydroxy-2-methyl-6-[[(1S,2R,7S,10R,11S,14R,15R,16R,19S)-10,14,16-trimethyl-17,20,21-trioxahexacyclo[14.4.1.01,14.02,11.05,10.015,19]henicos-4-en-7-yl]oxy]oxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
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)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)C)C)C)C)O)OC)O
InChI InChI=1S/C48H76O17/c1-22-37(50)42(54-10)38(51)44(59-22)63-41-25(4)58-36(20-32(41)53-9)62-40-24(3)57-35(19-31(40)52-8)61-39-23(2)56-34(18-30(39)49)60-27-13-15-45(5)26(17-27)11-12-29-28(45)14-16-46(6)43-33-21-55-47(43,7)65-48(29,46)64-33/h11,22-25,27-44,49-51H,12-21H2,1-10H3/t22?,23?,24?,25?,27-,28-,29+,30?,31?,32?,33+,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44?,45-,46+,47+,48-/m0/s1
InChI Key GAOBNFYEJRRWAQ-BNWFOJLJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H76O17
Molecular Weight 925.10 g/mol
Exact Mass 924.50825095 g/mol
Topological Polar Surface Area (TPSA) 190.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.85
H-Bond Acceptor 17
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9512 95.12%
Caco-2 - 0.8719 87.19%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6345 63.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior + 0.9784 97.84%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8960 89.60%
P-glycoprotein inhibitior + 0.7502 75.02%
P-glycoprotein substrate + 0.7430 74.30%
CYP3A4 substrate + 0.7343 73.43%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8101 81.01%
CYP3A4 inhibition - 0.9104 91.04%
CYP2C9 inhibition - 0.9024 90.24%
CYP2C19 inhibition - 0.9318 93.18%
CYP2D6 inhibition - 0.9263 92.63%
CYP1A2 inhibition - 0.8494 84.94%
CYP2C8 inhibition + 0.7234 72.34%
CYP inhibitory promiscuity - 0.9103 91.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4807 48.07%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.5788 57.88%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8139 81.39%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8778 87.78%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8170 81.70%
Acute Oral Toxicity (c) I 0.4045 40.45%
Estrogen receptor binding + 0.8069 80.69%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.5181 51.81%
Glucocorticoid receptor binding + 0.7448 74.48%
Aromatase binding + 0.6927 69.27%
PPAR gamma + 0.8036 80.36%
Honey bee toxicity - 0.6188 61.88%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9041 90.41%

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 98.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 97.73% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.02% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.38% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.02% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.53% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.43% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.09% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.75% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.73% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.57% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.70% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.72% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.88% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.35% 97.14%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 83.20% 98.99%
CHEMBL226 P30542 Adenosine A1 receptor 82.16% 95.93%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.09% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.09% 91.03%
CHEMBL1871 P10275 Androgen Receptor 80.37% 96.43%

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 162885481
LOTUS LTS0265861
wikiData Q105005514