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Uralsaponin D

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 4dad0e31-10ec-4331-a756-cc9e30934405
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,5,6,10,10,14-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-21-carboxylic acid
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC8(CC7OC8=O)C(=O)O)C)C)C)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C(=O)O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O
InChI InChI=1S/C42H58O18/c1-37(2)19-7-10-41(6)30(18(43)13-16-17-14-42(35(53)54)15-21(57-36(42)55)38(17,3)11-12-40(16,41)5)39(19,4)9-8-20(37)56-34-29(25(47)24(46)28(59-34)32(51)52)60-33-26(48)22(44)23(45)27(58-33)31(49)50/h13,17,19-30,33-34,44-48H,7-12,14-15H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t17-,19-,20-,21+,22-,23-,24-,25-,26+,27-,28-,29+,30+,33-,34+,38+,39-,40+,41+,42+/m0/s1
InChI Key JHJRJJRSKZLTFQ-AEZYHTSRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H58O18
Molecular Weight 850.90 g/mol
Exact Mass 850.36231500 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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1262489-44-0
(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-11-[(2R,3R,4S,5S,6S)-6-carboxy-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,5,6,10,10,14-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-21-carboxylic acid
HY-N8610
AKOS040762468
CS-0148726
3beta-[(2-O-beta-D-Glucopyranuronosyl-beta-D-glucopyranuronosyl)oxy]-11-oxo-22beta-hydroxyoleana-12-ene-29,30-dioic acid 30,22-lactone

2D Structure

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2D Structure of Uralsaponin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9453 94.53%
Caco-2 - 0.8770 87.70%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8200 82.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.6986 69.86%
OATP1B3 inhibitior - 0.2512 25.12%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5032 50.32%
BSEP inhibitior + 0.5941 59.41%
P-glycoprotein inhibitior + 0.7548 75.48%
P-glycoprotein substrate - 0.6362 63.62%
CYP3A4 substrate + 0.7317 73.17%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8976 89.76%
CYP3A4 inhibition - 0.7825 78.25%
CYP2C9 inhibition - 0.7245 72.45%
CYP2C19 inhibition - 0.8720 87.20%
CYP2D6 inhibition - 0.9412 94.12%
CYP1A2 inhibition - 0.7911 79.11%
CYP2C8 inhibition + 0.7191 71.91%
CYP inhibitory promiscuity - 0.9396 93.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5287 52.87%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.5569 55.69%
Skin corrosion - 0.9031 90.31%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4211 42.11%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.6033 60.33%
skin sensitisation - 0.8232 82.32%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5660 56.60%
Acute Oral Toxicity (c) IV 0.4022 40.22%
Estrogen receptor binding + 0.7620 76.20%
Androgen receptor binding + 0.7471 74.71%
Thyroid receptor binding - 0.6961 69.61%
Glucocorticoid receptor binding + 0.7107 71.07%
Aromatase binding + 0.6445 64.45%
PPAR gamma + 0.7771 77.71%
Honey bee toxicity - 0.7301 73.01%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9915 99.15%

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
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 97.50% 94.78%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.32% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.11% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 92.90% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.53% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.63% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.03% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.75% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.39% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.26% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.07% 96.38%
CHEMBL5255 O00206 Toll-like receptor 4 84.24% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.58% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.85% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.79% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.56% 91.19%
CHEMBL2581 P07339 Cathepsin D 82.29% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.06% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.13% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.00% 94.45%

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.
Glycyrrhiza uralensis
Mitracarpus hirtus

Cross-Links

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PubChem 102051868
NPASS NPC156858