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[4,5-Diacetyloxy-6-[2-[3',16-dihydroxy-5',7,9,13-tetramethyl-3-oxo-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

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 f7163fce-6d63-4d01-9ae5-e88449428d7a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [4,5-diacetyloxy-6-[2-[3',16-dihydroxy-5',7,9,13-tetramethyl-3-oxo-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H82O26/c1-19-16-71-55(48(68)41(19)78-50-40(67)38(65)35(62)21(3)72-50)20(2)33-44(81-55)37(64)34-28-11-10-26-14-27(59)15-32(54(26,9)29(28)12-13-53(33,34)8)77-51-46(43(31(61)18-70-51)79-49-39(66)36(63)30(60)17-69-49)80-52-47(76-25(7)58)45(75-24(6)57)42(22(4)73-52)74-23(5)56/h10,19-22,27-36,38-52,59-63,65-68H,11-18H2,1-9H3
InChI Key LPVCRCUHFKIKFG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H82O26
Molecular Weight 1159.20 g/mol
Exact Mass 1158.50943272 g/mol
Topological Polar Surface Area (TPSA) 370.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -1.85
H-Bond Acceptor 26
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Diacetyloxy-6-[2-[3',16-dihydroxy-5',7,9,13-tetramethyl-3-oxo-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8662 86.62%
Caco-2 - 0.8698 86.98%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8523 85.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8260 82.60%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6271 62.71%
BSEP inhibitior + 0.9433 94.33%
P-glycoprotein inhibitior + 0.7481 74.81%
P-glycoprotein substrate + 0.7063 70.63%
CYP3A4 substrate + 0.7738 77.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.9248 92.48%
CYP2C9 inhibition - 0.9153 91.53%
CYP2C19 inhibition - 0.9405 94.05%
CYP2D6 inhibition - 0.9433 94.33%
CYP1A2 inhibition - 0.9178 91.78%
CYP2C8 inhibition + 0.7791 77.91%
CYP inhibitory promiscuity - 0.9720 97.20%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4636 46.36%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9006 90.06%
Skin irritation + 0.5449 54.49%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7708 77.08%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5445 54.45%
skin sensitisation - 0.9103 91.03%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6326 63.26%
Acute Oral Toxicity (c) I 0.4510 45.10%
Estrogen receptor binding + 0.8164 81.64%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding + 0.6340 63.40%
Glucocorticoid receptor binding + 0.8118 81.18%
Aromatase binding + 0.6119 61.19%
PPAR gamma + 0.8300 83.00%
Honey bee toxicity - 0.5633 56.33%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9754 97.54%

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 99.04% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.12% 86.33%
CHEMBL2581 P07339 Cathepsin D 96.80% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.13% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 95.09% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.85% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.02% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.55% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.49% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.97% 97.09%
CHEMBL204 P00734 Thrombin 88.57% 96.01%
CHEMBL1937 Q92769 Histone deacetylase 2 87.69% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.64% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.00% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 86.39% 92.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.15% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.56% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 83.96% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.33% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.32% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 82.02% 94.73%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.23% 91.07%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.15% 97.36%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.12% 95.71%
CHEMBL5028 O14672 ADAM10 80.53% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.35% 90.08%

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.
Ornithogalum thyrsoides

Cross-Links

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PubChem 162940274
LOTUS LTS0164168
wikiData Q105155361