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Schumanniofoside

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 1b5f0e37-ca40-482a-a7df-e72de6d62748
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
IUPAC Name 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-6,6,15-trimethyl-2,16-dioxa-6-azoniatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3(8),4,11,14,17-hexaene-9,13-dione
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C4=C(C=C[N+]3(C)C)OC5=C(C4=O)C(=C6C(=C5)OC(=CC6=O)C)O)CO)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]2OC3C4=C(C=C[N+]3(C)C)OC5=C(C4=O)C(=C6C(=C5)OC(=CC6=O)C)O)CO)O)O)O)O)O
InChI InChI=1S/C30H35NO15/c1-10-7-12(33)17-14(41-10)8-15-18(22(17)36)23(37)19-13(43-15)5-6-31(3,4)28(19)46-30-27(25(39)21(35)16(9-32)44-30)45-29-26(40)24(38)20(34)11(2)42-29/h5-8,11,16,20-21,24-30,32,34-35,38-40H,9H2,1-4H3/p+1/t11-,16-,20-,21-,24+,25+,26-,27-,28?,29+,30+/m1/s1
InChI Key JHVKXRVNXKCDAM-IGKNRRDFSA-O
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H36NO15+
Molecular Weight 650.60 g/mol
Exact Mass 650.20849444 g/mol
Topological Polar Surface Area (TPSA) 231.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -1.36
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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107584-27-0
7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-6,6,15-trimethyl-2,16-dioxa-6-azoniatetracyclo[8.8.0.03,8.012,17]octadeca-1(10),3(8),4,11,14,17-hexaene-9,13-dione
DTXSID70910369
AKOS040753980
4H,6H-Pyrano(3',2':6,7)(1)benzopyrano(3,2-c)pyridinium, 7,8-dihydro-7-((2-O-(6-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)oxy)-4,6-dioxo-5-hydroxy-2,8,8-trimethyl-
4H,6H-Pyrano(3',2':6,7)(1)benzopyrano(3,2-c)pyridinium, 7-((2-O-(6-deoxy-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)oxy)-7,8-dihydro-5-hydroxy-2,8,8-trimethyl-4,6-dioxo-
4-Hydroxy-2,8,8-trimethyl-5,6-dioxo-7,8-dihydro-5H,6H-pyrano[3',2':6,7][1]benzopyrano[3,2-c]pyridin-8-ium-7-yl 2-O-(6-deoxyhexopyranosyl)hexopyranoside

2D Structure

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2D Structure of Schumanniofoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9825 98.25%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.3461 34.61%
OATP2B1 inhibitior - 0.5778 57.78%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7055 70.55%
P-glycoprotein inhibitior - 0.4547 45.47%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6727 67.27%
CYP2C9 substrate - 0.8260 82.60%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.8364 83.64%
CYP2C9 inhibition - 0.8583 85.83%
CYP2C19 inhibition - 0.8041 80.41%
CYP2D6 inhibition - 0.9036 90.36%
CYP1A2 inhibition - 0.7009 70.09%
CYP2C8 inhibition + 0.5680 56.80%
CYP inhibitory promiscuity - 0.9172 91.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5165 51.65%
Eye corrosion - 0.9841 98.41%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.7953 79.53%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis + 0.5881 58.81%
Human Ether-a-go-go-Related Gene inhibition + 0.7086 70.86%
Micronuclear + 0.8174 81.74%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8634 86.34%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9669 96.69%
Acute Oral Toxicity (c) III 0.6324 63.24%
Estrogen receptor binding + 0.8461 84.61%
Androgen receptor binding + 0.7075 70.75%
Thyroid receptor binding + 0.5910 59.10%
Glucocorticoid receptor binding + 0.6720 67.20%
Aromatase binding + 0.6215 62.15%
PPAR gamma + 0.7136 71.36%
Honey bee toxicity - 0.7247 72.47%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7846 78.46%

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 99.47% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 97.52% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.05% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 95.71% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.58% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.43% 97.36%
CHEMBL2581 P07339 Cathepsin D 93.69% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.81% 85.14%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.26% 86.92%
CHEMBL1951 P21397 Monoamine oxidase A 90.26% 91.49%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.23% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.98% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.95% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.51% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.17% 94.42%
CHEMBL3194 P02766 Transthyretin 80.83% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.40% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.30% 99.23%

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.
Schumanniophyton magnificum

Cross-Links

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PubChem 5491293
LOTUS LTS0042100
wikiData Q82880151