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1-[9-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone

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 0b90d300-627d-44f8-9f2e-1502e448a57f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[9-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(COC(C2O)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CC(C7C6(CCC7(C)C(=O)C)C)O)C)O)C)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(COC(C2O)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CC(C7C6(CCC7(C)C(=O)C)C)O)C)O)C)C)O)O)O)O
InChI InChI=1S/C41H68O12/c1-19-27(46)28(47)29(48)35(51-19)53-31-23(45)18-50-34(30(31)49)52-26-11-12-38(6)24(36(26,3)4)10-13-40(8)25(38)16-21(43)33-39(7)15-14-37(5,20(2)42)32(39)22(44)17-41(33,40)9/h19,21-35,43-49H,10-18H2,1-9H3
InChI Key MANGRJWRZAVDAV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68O12
Molecular Weight 753.00 g/mol
Exact Mass 752.47107760 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[9-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7026 70.26%
Caco-2 - 0.8796 87.96%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7522 75.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7867 78.67%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.7368 73.68%
P-glycoprotein inhibitior + 0.7656 76.56%
P-glycoprotein substrate - 0.5537 55.37%
CYP3A4 substrate + 0.7457 74.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.9274 92.74%
CYP2C9 inhibition - 0.9175 91.75%
CYP2C19 inhibition - 0.9297 92.97%
CYP2D6 inhibition - 0.9500 95.00%
CYP1A2 inhibition - 0.8701 87.01%
CYP2C8 inhibition + 0.6126 61.26%
CYP inhibitory promiscuity - 0.9774 97.74%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6582 65.82%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.6029 60.29%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6671 66.71%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8989 89.89%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8683 86.83%
Acute Oral Toxicity (c) III 0.4000 40.00%
Estrogen receptor binding + 0.6912 69.12%
Androgen receptor binding + 0.7224 72.24%
Thyroid receptor binding - 0.6053 60.53%
Glucocorticoid receptor binding + 0.6607 66.07%
Aromatase binding + 0.7056 70.56%
PPAR gamma + 0.6990 69.90%
Honey bee toxicity - 0.6031 60.31%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6045 60.45%
Fish aquatic toxicity + 0.9020 90.20%

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 96.00% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.86% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.81% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.73% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.64% 82.69%
CHEMBL204 P00734 Thrombin 86.68% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.43% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.28% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.12% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.37% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.11% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.72% 97.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.69% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 82.49% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.03% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.92% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.82% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.74% 94.45%
CHEMBL5028 O14672 ADAM10 80.61% 97.50%
CHEMBL259 P32245 Melanocortin receptor 4 80.50% 95.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.15% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.06% 95.50%

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.
Glinus oppositifolius

Cross-Links

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PubChem 162901370
LOTUS LTS0096720
wikiData Q105160434