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Purpureagitosid

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 9c49c5f8-ec5c-44a8-920f-9794998c59d5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4-[(1R,2S,6R,7S,12S,15R,18S)-16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
SMILES (Isomeric) C[C@H]1C2C(C[C@@H]3C2(CC[C@H]4[C@H]3CC[C@@H]5C4(C[C@H](C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)O[C@@]1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
InChI InChI=1S/C56H94O29/c1-20(18-75-49-43(71)39(67)36(64)30(14-57)78-49)7-10-56(74)21(2)34-29(85-56)12-25-23-6-5-22-11-28(26(61)13-55(22,4)24(23)8-9-54(25,34)3)77-51-45(73)41(69)46(33(17-60)81-51)82-53-48(84-52-44(72)40(68)37(65)31(15-58)79-52)47(38(66)32(16-59)80-53)83-50-42(70)35(63)27(62)19-76-50/h20-53,57-74H,5-19H2,1-4H3/t20?,21-,22-,23+,24-,25-,26+,27?,28?,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+/m0/s1
InChI Key PYVSHVUPVKOSBE-YYBGWXCUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C56H94O29
Molecular Weight 1231.30 g/mol
Exact Mass 1230.58807696 g/mol
Topological Polar Surface Area (TPSA) 466.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -6.52
H-Bond Acceptor 29
H-Bond Donor 18
Rotatable Bonds 18

Synonyms

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CHEMBL1968031
NSC714604
NSC-714604
NCI60_039692

2D Structure

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2D Structure of Purpureagitosid

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 - 0.8772 87.72%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8740 87.40%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.7836 78.36%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate + 0.6011 60.11%
CYP3A4 substrate + 0.7574 75.74%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8288 82.88%
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 + 0.7012 70.12%
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 - 0.9015 90.15%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7378 73.78%
Human Ether-a-go-go-Related Gene inhibition + 0.8054 80.54%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8783 87.83%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9547 95.47%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.8537 85.37%
Androgen receptor binding + 0.6970 69.70%
Thyroid receptor binding + 0.5218 52.18%
Glucocorticoid receptor binding + 0.6454 64.54%
Aromatase binding + 0.6581 65.81%
PPAR gamma + 0.7834 78.34%
Honey bee toxicity - 0.5616 56.16%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5900 59.00%
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 98.31% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.89% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.58% 96.61%
CHEMBL204 P00734 Thrombin 96.26% 96.01%
CHEMBL226 P30542 Adenosine A1 receptor 95.80% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.80% 92.86%
CHEMBL4302 P08183 P-glycoprotein 1 95.30% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.06% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.82% 96.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.48% 97.29%
CHEMBL4581 P52732 Kinesin-like protein 1 91.85% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.70% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 90.27% 98.10%
CHEMBL220 P22303 Acetylcholinesterase 90.25% 94.45%
CHEMBL233 P35372 Mu opioid receptor 89.98% 97.93%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 89.49% 95.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.16% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.91% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 88.81% 90.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.50% 98.05%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.21% 97.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.85% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.74% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.19% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.74% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.91% 92.78%
CHEMBL206 P03372 Estrogen receptor alpha 85.38% 97.64%
CHEMBL2996 Q05655 Protein kinase C delta 85.12% 97.79%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.96% 91.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.54% 96.47%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.35% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.31% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.26% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.24% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.56% 100.00%
CHEMBL5524 Q99873 Protein-arginine N-methyltransferase 1 82.79% 96.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.78% 92.88%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.54% 100.00%
CHEMBL2360 P00492 Hypoxanthine-guanine phosphoribosyltransferase 82.37% 87.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.29% 93.56%
CHEMBL259 P32245 Melanocortin receptor 4 82.03% 95.38%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.82% 99.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.79% 99.17%

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.
Anemarrhena asphodeloides

Cross-Links

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PubChem 401298
NPASS NPC51520