PlantaeDB Logo
Login Sign-up

10-amino-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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

Top
Internal ID 65ecf8dc-baa2-468a-9af5-906eacef7914
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 10-amino-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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)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)O)O
InChI InChI=1S/C32H31NO13/c1-9-7-8-13-17-15(9)30(41)45-28-16-12(23(36)19(18(17)28)20(33)24(13)37)5-4-6-14(16)44-32-29(26(39)22(35)11(3)43-32)46-31-27(40)25(38)21(34)10(2)42-31/h4-8,10-11,21-22,25-27,29,31-32,34-35,38-40H,33H2,1-3H3/t10-,11-,21+,22+,25+,26+,27-,29-,31-,32+/m1/s1
InChI Key NCMKXUVBVTVSTE-SZTUNKENSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H31NO13
Molecular Weight 637.60 g/mol
Exact Mass 637.17954004 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.25
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 10-amino-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5884 58.84%
Caco-2 - 0.8426 84.26%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.4506 45.06%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.9178 91.78%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9605 96.05%
P-glycoprotein inhibitior + 0.6062 60.62%
P-glycoprotein substrate + 0.7268 72.68%
CYP3A4 substrate + 0.6675 66.75%
CYP2C9 substrate - 0.8138 81.38%
CYP2D6 substrate - 0.8591 85.91%
CYP3A4 inhibition - 0.8218 82.18%
CYP2C9 inhibition - 0.8859 88.59%
CYP2C19 inhibition - 0.7716 77.16%
CYP2D6 inhibition - 0.8826 88.26%
CYP1A2 inhibition - 0.6973 69.73%
CYP2C8 inhibition + 0.6372 63.72%
CYP inhibitory promiscuity - 0.8600 86.00%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4862 48.62%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9281 92.81%
Skin irritation - 0.8539 85.39%
Skin corrosion - 0.9517 95.17%
Ames mutagenesis + 0.5409 54.09%
Human Ether-a-go-go-Related Gene inhibition - 0.4420 44.20%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6218 62.18%
skin sensitisation - 0.8963 89.63%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7851 78.51%
Acute Oral Toxicity (c) III 0.6967 69.67%
Estrogen receptor binding + 0.8097 80.97%
Androgen receptor binding + 0.6037 60.37%
Thyroid receptor binding + 0.5335 53.35%
Glucocorticoid receptor binding + 0.6797 67.97%
Aromatase binding - 0.4897 48.97%
PPAR gamma + 0.7311 73.11%
Honey bee toxicity - 0.7663 76.63%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8659 86.59%

Targets

Top

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 98.51% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.07% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.47% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.49% 86.33%
CHEMBL2581 P07339 Cathepsin D 93.45% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.35% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.34% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.78% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 89.87% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.50% 95.89%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 87.97% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 87.83% 94.73%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.08% 93.65%
CHEMBL4530 P00488 Coagulation factor XIII 83.59% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.52% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.61% 96.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.30% 96.00%
CHEMBL220 P22303 Acetylcholinesterase 82.03% 94.45%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.57% 83.00%

Plants that contains it

Top
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

Top
PubChem 10100626
NPASS NPC97790
LOTUS LTS0017903
wikiData Q105177270