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I(2)-D-Glucopyranoside, (3I(2),7I(2),9I(2),10I+/-,16I(2))-3-[(4-O-acetyl-I(2)-D-xylopyranosyl)oxy]-7-hydroxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-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 a97dfc72-2416-46b8-ac93-cb8f3d9b06e6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [6-[[3-(5-acetyloxy-3,4-dihydroxyoxan-2-yl)oxy-7-hydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H72O14/c1-22(2)12-11-13-23(3)33-29(57-41-38(53)36(51)34(49)31(58-41)20-54-24(4)46)19-45(10)39-28(48)18-27-26(43(39,8)16-17-44(33,45)9)14-15-32(42(27,6)7)59-40-37(52)35(50)30(21-55-40)56-25(5)47/h12,18,23,26,28-41,48-53H,11,13-17,19-21H2,1-10H3
InChI Key RKJPAJOYCCHXQX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O14
Molecular Weight 837.00 g/mol
Exact Mass 836.49220697 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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DTXSID901101501
beta-D-Glucopyranoside, (3beta,7beta,9beta,10alpha,16beta)-3-[(4-O-acetyl-beta-D-xylopyranosyl)oxy]-7-hydroxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-acetate

2D Structure

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2D Structure of I(2)-D-Glucopyranoside, (3I(2),7I(2),9I(2),10I+/-,16I(2))-3-[(4-O-acetyl-I(2)-D-xylopyranosyl)oxy]-7-hydroxy-9-methyl-19-norlanosta-5,24-dien-16-yl, 6-acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8071 80.71%
Caco-2 - 0.8745 87.45%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8928 89.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7900 79.00%
OATP1B3 inhibitior - 0.2759 27.59%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior + 0.8818 88.18%
P-glycoprotein inhibitior + 0.7690 76.90%
P-glycoprotein substrate + 0.5690 56.90%
CYP3A4 substrate + 0.7316 73.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8832 88.32%
CYP3A4 inhibition - 0.9493 94.93%
CYP2C9 inhibition - 0.8514 85.14%
CYP2C19 inhibition - 0.9208 92.08%
CYP2D6 inhibition - 0.9477 94.77%
CYP1A2 inhibition - 0.8980 89.80%
CYP2C8 inhibition + 0.6678 66.78%
CYP inhibitory promiscuity - 0.9340 93.40%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5959 59.59%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.5561 55.61%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6562 65.62%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6999 69.99%
skin sensitisation - 0.9009 90.09%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9212 92.12%
Acute Oral Toxicity (c) III 0.6199 61.99%
Estrogen receptor binding + 0.7826 78.26%
Androgen receptor binding + 0.7300 73.00%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7856 78.56%
Aromatase binding + 0.6466 64.66%
PPAR gamma + 0.7980 79.80%
Honey bee toxicity - 0.6545 65.45%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity + 0.9863 98.63%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.13% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.74% 90.17%
CHEMBL2581 P07339 Cathepsin D 93.03% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.65% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.44% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.80% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.49% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.43% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.23% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.03% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 85.75% 92.50%
CHEMBL5028 O14672 ADAM10 85.41% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.50% 94.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.91% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.67% 86.33%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.10% 97.28%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.88% 93.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.18% 94.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.03% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.86% 93.56%
CHEMBL1951 P21397 Monoamine oxidase A 81.48% 91.49%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.37% 97.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.17% 94.80%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.01% 83.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.89% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.47% 96.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.22% 95.71%

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 73818215
LOTUS LTS0044660
wikiData Q104196685