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Agaveside A

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 7a748c01-6947-4194-95bd-0e7276b06ebb
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-6-[5-hydroxy-4-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H98O30/c1-22-7-12-60(80-18-22)23(2)36-32(90-60)14-28-26-6-5-24-13-25(8-10-58(24,3)27(26)9-11-59(28,36)4)81-56-50(89-55-46(76)42(72)47(35(17-63)84-55)85-52-43(73)37(67)29(64)19-77-52)49(41(71)33(15-61)82-56)87-57-51(88-54-45(75)39(69)31(66)21-79-54)48(40(70)34(16-62)83-57)86-53-44(74)38(68)30(65)20-78-53/h22-57,61-76H,5-21H2,1-4H3
InChI Key HZGNQHFLYATDIS-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C60H98O30
Molecular Weight 1299.40 g/mol
Exact Mass 1298.61429170 g/mol
Topological Polar Surface Area (TPSA) 453.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -5.34
H-Bond Acceptor 30
H-Bond Donor 16
Rotatable Bonds 15

Synonyms

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2-[4,5-Dihydroxy-6-[5-hydroxy-4-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
(3beta,5alpha,25R)-Spirostan-3-yl O-beta-D-xylopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-3))-beta-D-Glucopyranoside
3-beta-O-(beta-Xylopyranosyl)(1-2),beta-xylopyranosyl(1-3),beta-(glucopyranosyl(1-3)(beta-xylopyranosyl(1-3)beta-galactopyranosyl(1-2))-beta-glucopyranosyl)spirostane
beta-D-Glucopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-beta-D-xylopyranosyl-(1-3)-O-beta-D-galactopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-3))-

2D Structure

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2D Structure of Agaveside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5246 52.46%
Caco-2 - 0.8747 87.47%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9269 92.69%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.8055 80.55%
P-glycoprotein inhibitior + 0.7400 74.00%
P-glycoprotein substrate - 0.5765 57.65%
CYP3A4 substrate + 0.7525 75.25%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.6630 66.30%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7454 74.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8022 80.22%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8525 85.25%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8507 85.07%
Androgen receptor binding + 0.7050 70.50%
Thyroid receptor binding + 0.5271 52.71%
Glucocorticoid receptor binding + 0.6130 61.30%
Aromatase binding + 0.6036 60.36%
PPAR gamma + 0.7703 77.03%
Honey bee toxicity - 0.5282 52.82%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7523 75.23%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.72% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.82% 97.09%
CHEMBL233 P35372 Mu opioid receptor 95.61% 97.93%
CHEMBL237 P41145 Kappa opioid receptor 94.06% 98.10%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.00% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.35% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.30% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.21% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.02% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.39% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 90.02% 95.93%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.38% 95.58%
CHEMBL204 P00734 Thrombin 89.22% 96.01%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.33% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 88.28% 92.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.05% 89.05%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 86.68% 97.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.36% 92.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.69% 97.29%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.15% 96.21%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.08% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.00% 91.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.98% 97.50%
CHEMBL206 P03372 Estrogen receptor alpha 82.97% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.64% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.15% 89.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.09% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.86% 98.99%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.64% 80.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.59% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.58% 97.31%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.19% 95.36%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 80.18% 96.67%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.17% 86.92%

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 3083095
LOTUS LTS0002524
wikiData Q105110672