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10-amino-3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,15-octaene-8,11,17-trione

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 1701ecf3-5d27-497f-b924-d44d1aff8a17
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 10-amino-3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,15-octaene-8,11,17-trione
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)C(=O)C(=C6C4=O)N)C)O)O)OC8C(C(C(C(O8)C)O)OC)O)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]([C@H](O[C@H]2OC3=CC=CC4=C3C5=C6C7=C(C=CC(=C7C(=O)O5)C)C(=O)C(=C6C4=O)N)C)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)OC)O)O)O
InChI InChI=1S/C39H43NO17/c1-11-9-10-16-20-18(11)36(49)55-32-19-15(27(44)22(21(20)32)23(40)28(16)45)7-6-8-17(19)54-38-34(29(46)24(41)12(2)52-38)57-39-35(30(47)25(42)13(3)53-39)56-37-31(48)33(50-5)26(43)14(4)51-37/h6-10,12-14,24-26,29-31,33-35,37-39,41-43,46-48H,40H2,1-5H3/t12-,13-,14-,24+,25+,26+,29+,30+,31-,33+,34-,35-,37-,38+,39-/m1/s1
InChI Key GDNZKYXFSRQGRZ-UFVMVPLKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H43NO17
Molecular Weight 797.80 g/mol
Exact Mass 797.25309890 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.75
H-Bond Acceptor 18
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-amino-3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,15-octaene-8,11,17-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6180 61.80%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.5855 58.55%
OATP2B1 inhibitior + 0.5712 57.12%
OATP1B1 inhibitior + 0.9047 90.47%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9187 91.87%
P-glycoprotein inhibitior + 0.6473 64.73%
P-glycoprotein substrate + 0.7699 76.99%
CYP3A4 substrate + 0.6842 68.42%
CYP2C9 substrate - 0.8125 81.25%
CYP2D6 substrate - 0.8591 85.91%
CYP3A4 inhibition - 0.7352 73.52%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.8160 81.60%
CYP2D6 inhibition - 0.8665 86.65%
CYP1A2 inhibition - 0.7251 72.51%
CYP2C8 inhibition + 0.6640 66.40%
CYP inhibitory promiscuity - 0.8515 85.15%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4730 47.30%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.8569 85.69%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis + 0.5563 55.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4314 43.14%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.6468 64.68%
skin sensitisation - 0.9077 90.77%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8492 84.92%
Acute Oral Toxicity (c) III 0.6902 69.02%
Estrogen receptor binding + 0.7829 78.29%
Androgen receptor binding + 0.6245 62.45%
Thyroid receptor binding + 0.5497 54.97%
Glucocorticoid receptor binding + 0.6780 67.80%
Aromatase binding + 0.5694 56.94%
PPAR gamma + 0.7290 72.90%
Honey bee toxicity - 0.7297 72.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7672 76.72%

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 98.44% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.98% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.10% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.65% 94.00%
CHEMBL2581 P07339 Cathepsin D 93.41% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.35% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.44% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.96% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.57% 95.89%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 87.95% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 86.79% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 85.47% 91.49%
CHEMBL4530 P00488 Coagulation factor XIII 85.05% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.57% 96.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.66% 93.65%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.42% 97.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.52% 83.00%

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.
Glehnia littoralis

Cross-Links

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PubChem 10033277
NPASS NPC75816
LOTUS LTS0086686
wikiData Q105006837