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Akebia saponin xii

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 8cc943e0-0228-4ed6-93cf-8df4fc81b52a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C71H116O36/c1-26-38(77)44(83)49(88)59(96-26)105-56-53(92)63(100-33(22-74)54(56)103-60-50(89)46(85)42(81)32(21-73)99-60)104-55-39(78)27(2)97-62(52(55)91)106-57-40(79)30(76)23-94-64(57)102-37-12-13-67(5)35(68(37,6)25-75)11-14-70(8)36(67)10-9-28-29-19-66(3,4)15-17-71(29,18-16-69(28,70)7)65(93)107-61-51(90)47(86)43(82)34(101-61)24-95-58-48(87)45(84)41(80)31(20-72)98-58/h9,26-27,29-64,72-92H,10-25H2,1-8H3/t26-,27-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,67-,68-,69+,70+,71-/m0/s1
InChI Key JXHAMIGJJBXOBS-XUKQIFRKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C71H116O36
Molecular Weight 1545.70 g/mol
Exact Mass 1544.7246300 g/mol
Topological Polar Surface Area (TPSA) 571.00 Ų
XlogP -5.10
Atomic LogP (AlogP) -6.90
H-Bond Acceptor 36
H-Bond Donor 21
Rotatable Bonds 19

Synonyms

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Dipsacus saponin XII
AKEBIA SAPONIN XII
orb2813797
HY-N15231
H50585

2D Structure

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2D Structure of Akebia saponin xii

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8663 86.63%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9116 91.16%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9415 94.15%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.5504 55.04%
CYP3A4 substrate + 0.7417 74.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7635 76.35%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7912 79.12%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8375 83.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8826 88.26%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7356 73.56%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding + 0.6625 66.25%
Glucocorticoid receptor binding + 0.7975 79.75%
Aromatase binding + 0.6890 68.90%
PPAR gamma + 0.8192 81.92%
Honey bee toxicity - 0.6608 66.08%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9411 94.11%

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 98.66% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.55% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.76% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.18% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.18% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.33% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.28% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.16% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.68% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.61% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.44% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.31% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.81% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 84.50% 95.93%
CHEMBL2581 P07339 Cathepsin D 83.50% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.38% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.90% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.82% 94.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.19% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.70% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.05% 91.07%

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.
There are no matching plants.

Cross-Links

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PubChem 101033584
NPASS NPC93406