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Sophoraflavoside III

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 17925382-4acb-4b4f-8009-ec8594653cb3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-(4,5,6-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H84O24/c1-21-31(57)34(60)39(44(67)70-21)77-45-40(35(61)33(59)25(19-54)71-45)75-41-37(63)36(62)38(42(64)65)76-46(41)73-28-11-12-50(4)26(51(28,5)20-55)10-13-53(7)27(50)9-8-22-23-17-48(2,47(68)69)18-29(49(23,3)14-15-52(22,53)6)72-30-16-24(56)32(58)43(66)74-30/h8,21,23-41,43-46,54-63,66-67H,9-20H2,1-7H3,(H,64,65)(H,68,69)
InChI Key UZUDYISDRMHJQH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H84O24
Molecular Weight 1105.20 g/mol
Exact Mass 1104.53525354 g/mol
Topological Polar Surface Area (TPSA) 391.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -1.42
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 12

Synonyms

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147666-62-4
RefChem:184357
6-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-(4,5,6-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
6-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-(4,5,6-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4-
3-O-alpha-L-Rhamnopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-2)-beta-D-glucuronopyranosyl oxytrogenin 22-O-alpha-L-arabinopyranoside

2D Structure

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2D Structure of Sophoraflavoside III

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6935 69.35%
Caco-2 - 0.8820 88.20%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8439 84.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8128 81.28%
OATP1B3 inhibitior - 0.3315 33.15%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5298 52.98%
BSEP inhibitior + 0.8426 84.26%
P-glycoprotein inhibitior + 0.7487 74.87%
P-glycoprotein substrate + 0.5927 59.27%
CYP3A4 substrate + 0.7377 73.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8769 87.69%
CYP3A4 inhibition - 0.8440 84.40%
CYP2C9 inhibition - 0.9283 92.83%
CYP2C19 inhibition - 0.9358 93.58%
CYP2D6 inhibition - 0.9547 95.47%
CYP1A2 inhibition - 0.9059 90.59%
CYP2C8 inhibition + 0.7527 75.27%
CYP inhibitory promiscuity - 0.9773 97.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6071 60.71%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.5279 52.79%
Skin corrosion - 0.9458 94.58%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7637 76.37%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.9251 92.51%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8529 85.29%
Acute Oral Toxicity (c) III 0.7253 72.53%
Estrogen receptor binding + 0.7874 78.74%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding + 0.5658 56.58%
Glucocorticoid receptor binding + 0.7702 77.02%
Aromatase binding + 0.6446 64.46%
PPAR gamma + 0.8219 82.19%
Honey bee toxicity - 0.6689 66.89%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9440 94.40%

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 95.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.64% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.36% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.21% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.89% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.83% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.46% 90.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.38% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.62% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.79% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.75% 86.33%
CHEMBL5028 O14672 ADAM10 84.42% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.32% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 83.59% 92.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.65% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.47% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.32% 95.50%

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.
Sophora flavescens

Cross-Links

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PubChem 197563
NPASS NPC88419