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Clinoposaponin VIII

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 dd61d9d3-7509-4107-8295-b0d0be33023e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-[[10-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3OC7C(C(C(C(O7)CO)O)O)O)C)C)(C)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C
SMILES (Isomeric) CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3OC7C(C(C(C(O7)CO)O)O)O)C)C)(C)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C
InChI InChI=1S/C54H88O24/c1-48(2)13-14-53-22-70-54(29(53)15-48)12-8-28-49(3)10-9-30(50(4,21-59)27(49)7-11-51(28,5)52(54,6)16-31(53)76-44-38(66)35(63)32(60)23(17-55)71-44)75-47-41(69)43(78-46-40(68)37(65)34(62)25(19-57)73-46)42(26(20-58)74-47)77-45-39(67)36(64)33(61)24(18-56)72-45/h8,12,23-47,55-69H,7,9-11,13-22H2,1-6H3
InChI Key COJWHUOMQBDPJL-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H88O24
Molecular Weight 1121.30 g/mol
Exact Mass 1120.56655367 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -3.60
H-Bond Acceptor 24
H-Bond Donor 15
Rotatable Bonds 13

Synonyms

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152020-04-7
2-[[10-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16-(beta-D-glucopyranosyloxy)-23-hydroxyolean-11-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-6-deoxy-

2D Structure

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2D Structure of Clinoposaponin VIII

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5804 58.04%
Caco-2 - 0.8831 88.31%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7179 71.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8433 84.33%
OATP1B3 inhibitior + 0.8941 89.41%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.7201 72.01%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate - 0.5768 57.68%
CYP3A4 substrate + 0.7218 72.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition - 0.9600 96.00%
CYP2C9 inhibition - 0.8537 85.37%
CYP2C19 inhibition - 0.8470 84.70%
CYP2D6 inhibition - 0.9453 94.53%
CYP1A2 inhibition - 0.8953 89.53%
CYP2C8 inhibition + 0.6487 64.87%
CYP inhibitory promiscuity - 0.9105 91.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7074 70.74%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8106 81.06%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6064 60.64%
skin sensitisation - 0.9159 91.59%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.5153 51.53%
Acute Oral Toxicity (c) I 0.5879 58.79%
Estrogen receptor binding + 0.7736 77.36%
Androgen receptor binding + 0.7637 76.37%
Thyroid receptor binding - 0.4916 49.16%
Glucocorticoid receptor binding + 0.6932 69.32%
Aromatase binding + 0.6450 64.50%
PPAR gamma + 0.7796 77.96%
Honey bee toxicity - 0.6622 66.22%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9421 94.21%

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 97.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.22% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.29% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.18% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.88% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.38% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.92% 97.36%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.87% 96.38%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.68% 97.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.23% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.53% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.03% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.91% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.70% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.48% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.31% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.02% 89.05%

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.
Clinopodium micranthum

Cross-Links

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PubChem 3083453
LOTUS LTS0184763
wikiData Q104967097