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Agrostemmasaponine 1

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 f6414f6c-e2c2-4eaa-98e9-0598fbc51d71
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[5-acetyl-3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C(=O)C)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@@]7(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)C(=O)C)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
InChI InChI=1S/C66H102O32/c1-25(70)27-22-87-58(51(37(27)73)96-57-47(83)48(36(72)26(2)89-57)93-55-44(80)41(77)39(75)31(20-67)90-55)98-60(86)66-17-15-61(3,4)19-29(66)28-9-10-34-62(5)13-12-35(63(6,24-69)33(62)11-14-65(34,8)64(28,7)16-18-66)92-59-52(97-56-45(81)42(78)40(76)32(21-68)91-56)49(46(82)50(95-59)53(84)85)94-54-43(79)38(74)30(71)23-88-54/h9,24,26-27,29-52,54-59,67-68,71-83H,10-23H2,1-8H3,(H,84,85)/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?,54?,55?,56?,57?,58?,59?,62-,63-,64+,65+,66-/m0/s1
InChI Key ZHTGRDKGTZFYDC-SEOAMRKZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C66H102O32
Molecular Weight 1407.50 g/mol
Exact Mass 1406.6354211 g/mol
Topological Polar Surface Area (TPSA) 503.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -3.97
H-Bond Acceptor 31
H-Bond Donor 16
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Agrostemmasaponine 1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7601 76.01%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7605 76.05%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9528 95.28%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.6011 60.11%
CYP3A4 substrate + 0.7415 74.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8771 87.71%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.8068 80.68%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8969 89.69%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7818 78.18%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9485 94.85%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.6567 65.67%
Androgen receptor binding + 0.7570 75.70%
Thyroid receptor binding + 0.6781 67.81%
Glucocorticoid receptor binding + 0.8136 81.36%
Aromatase binding + 0.6773 67.73%
PPAR gamma + 0.8247 82.47%
Honey bee toxicity - 0.6380 63.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9585 95.85%

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 98.90% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.47% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.40% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.07% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.38% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.11% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.75% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.65% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.10% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.50% 93.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.27% 95.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.84% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 84.31% 92.98%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.44% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 83.14% 95.93%
CHEMBL5028 O14672 ADAM10 82.67% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.46% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.92% 86.92%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.87% 89.44%

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.
Agrostemma githago

Cross-Links

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PubChem 139598191
LOTUS LTS0017116
wikiData Q105375994