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Ciwujianoside D1

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 f0d781a3-3943-4dc9-ae61-63b129e31525
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)COC(=O)C)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)COC(=O)C)O)O)O
InChI InChI=1S/C55H88O22/c1-24-34(58)37(61)41(65)47(72-24)76-44-30(23-69-25(2)56)74-45(43(67)39(44)63)71-22-29-36(60)38(62)42(66)48(73-29)77-49(68)55-18-16-50(3,4)20-27(55)26-10-11-32-52(7)14-13-33(75-46-40(64)35(59)28(57)21-70-46)51(5,6)31(52)12-15-54(32,9)53(26,8)17-19-55/h10,24,27-48,57-67H,11-23H2,1-9H3/t24-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,52-,53+,54+,55-/m0/s1
InChI Key SXLYHZXGNXAASM-VBSKCKADSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C55H88O22
Molecular Weight 1101.30 g/mol
Exact Mass 1100.57672443 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.20
H-Bond Acceptor 22
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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114912-35-5
3-(alpha-L-Arabinopyranosyloxy)-olean-12-en-28-oic acid O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester
C55H88O22
C55-H88-O22
Olean-12-en-28-oic acid, 3-(alpha-L-arabinopyranosyloxy)-, O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-O-acetyl-beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl ester, (3beta)-

2D Structure

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2D Structure of Ciwujianoside D1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7979 79.79%
Caco-2 - 0.8742 87.42%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8771 87.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7927 79.27%
OATP1B3 inhibitior - 0.3399 33.99%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5526 55.26%
BSEP inhibitior + 0.8850 88.50%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate - 0.5375 53.75%
CYP3A4 substrate + 0.7397 73.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8780 87.80%
CYP3A4 inhibition - 0.8893 88.93%
CYP2C9 inhibition - 0.8700 87.00%
CYP2C19 inhibition - 0.9168 91.68%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9103 91.03%
CYP2C8 inhibition + 0.7490 74.90%
CYP inhibitory promiscuity - 0.9729 97.29%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6031 60.31%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.5756 57.56%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7531 75.31%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.9456 94.56%
Acute Oral Toxicity (c) III 0.7259 72.59%
Estrogen receptor binding + 0.7898 78.98%
Androgen receptor binding + 0.7309 73.09%
Thyroid receptor binding + 0.6083 60.83%
Glucocorticoid receptor binding + 0.7811 78.11%
Aromatase binding + 0.6564 65.64%
PPAR gamma + 0.8423 84.23%
Honey bee toxicity - 0.6301 63.01%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5005 50.05%
Fish aquatic toxicity + 0.9769 97.69%

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 98.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.25% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.63% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.18% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.54% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.21% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.00% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.79% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.78% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.35% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.07% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 85.60% 95.93%
CHEMBL5255 O00206 Toll-like receptor 4 85.10% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.21% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.09% 96.61%
CHEMBL5028 O14672 ADAM10 81.76% 97.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.64% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.40% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.78% 96.90%

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.
Eleutherococcus senticosus

Cross-Links

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PubChem 163951
NPASS NPC304964
LOTUS LTS0083177
wikiData Q105263191