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2-[4,5-Dihydroxy-6-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 4361b762-190c-416b-9130-b189b288afb1
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[4,5-dihydroxy-6-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)C
SMILES (Isomeric) CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)C
InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)58-43-39(55)36(52)40(61-42-38(54)34(50)32(48)21(3)57-42)30(60-43)18-56-41-37(53)35(51)33(49)29(17-47)59-41/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3
InChI Key UHZAHSMHAKJZCA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H73NO15
Molecular Weight 868.10 g/mol
Exact Mass 867.49802062 g/mol
Topological Polar Surface Area (TPSA) 241.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.16
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-Dihydroxy-6-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6414 64.14%
Caco-2 - 0.8838 88.38%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5229 52.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8679 86.79%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8971 89.71%
P-glycoprotein inhibitior + 0.7194 71.94%
P-glycoprotein substrate + 0.6097 60.97%
CYP3A4 substrate + 0.7441 74.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7546 75.46%
CYP3A4 inhibition - 0.9623 96.23%
CYP2C9 inhibition - 0.9280 92.80%
CYP2C19 inhibition - 0.9301 93.01%
CYP2D6 inhibition - 0.9137 91.37%
CYP1A2 inhibition - 0.9272 92.72%
CYP2C8 inhibition + 0.6834 68.34%
CYP inhibitory promiscuity - 0.9012 90.12%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4950 49.50%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.7078 70.78%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7994 79.94%
Micronuclear + 0.5500 55.00%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.8677 86.77%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7517 75.17%
Acute Oral Toxicity (c) III 0.7971 79.71%
Estrogen receptor binding + 0.8621 86.21%
Androgen receptor binding + 0.7253 72.53%
Thyroid receptor binding - 0.5996 59.96%
Glucocorticoid receptor binding - 0.6049 60.49%
Aromatase binding + 0.6446 64.46%
PPAR gamma + 0.7310 73.10%
Honey bee toxicity - 0.6263 62.63%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8207 82.07%

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 99.18% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.10% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.04% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.71% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 96.42% 89.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.08% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.82% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.11% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.61% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.65% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.04% 95.89%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 87.84% 98.46%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.09% 95.89%
CHEMBL1871 P10275 Androgen Receptor 85.32% 96.43%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.13% 86.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.04% 93.04%
CHEMBL5255 O00206 Toll-like receptor 4 84.52% 92.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.36% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.79% 95.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.70% 97.36%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.30% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.97% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.45% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.24% 97.50%

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.
Fritillaria stenanthera

Cross-Links

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PubChem 163014872
LOTUS LTS0153294
wikiData Q105273185