PlantaeDB Logo
Login Sign-up

[7,7,12,16-Tetramethyl-15-[6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 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

Top
Internal ID 334a2535-afe0-42bb-ad9c-ab8fd925086b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [7,7,12,16-tetramethyl-15-[6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)C)O)O)O)C)OC(=O)C)C(C)CCC(C(C)(C)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)C)O)O)O)C)OC(=O)C)C(C)CCC(C(C)(C)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)O)O)O
InChI InChI=1S/C55H92O23/c1-22(11-12-32(77-49-44(69)40(65)37(62)29(19-56)75-49)51(7,8)78-46-41(66)36(61)26(58)20-70-46)33-28(73-25(4)57)18-53(10)30-17-27(74-47-42(67)38(63)34(59)23(2)71-47)45-50(5,6)31(76-48-43(68)39(64)35(60)24(3)72-48)13-14-55(45)21-54(30,55)16-15-52(33,53)9/h22-24,26-49,56,58-69H,11-21H2,1-10H3
InChI Key MAAMQCRKQCCEPR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C55H92O23
Molecular Weight 1121.30 g/mol
Exact Mass 1120.60293918 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -1.16
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [7,7,12,16-Tetramethyl-15-[6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-2-yl]-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6078 60.78%
Caco-2 - 0.8859 88.59%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6939 69.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8157 81.57%
OATP1B3 inhibitior + 0.8998 89.98%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8332 83.32%
P-glycoprotein inhibitior + 0.7546 75.46%
P-glycoprotein substrate + 0.6697 66.97%
CYP3A4 substrate + 0.7417 74.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition - 0.9251 92.51%
CYP2C9 inhibition - 0.7950 79.50%
CYP2C19 inhibition - 0.8502 85.02%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.8924 89.24%
CYP2C8 inhibition + 0.7116 71.16%
CYP inhibitory promiscuity - 0.9717 97.17%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6989 69.89%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.6948 69.48%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.5548 55.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7812 78.12%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7227 72.27%
skin sensitisation - 0.9134 91.34%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8827 88.27%
Acute Oral Toxicity (c) I 0.5431 54.31%
Estrogen receptor binding + 0.7784 77.84%
Androgen receptor binding + 0.7549 75.49%
Thyroid receptor binding - 0.4896 48.96%
Glucocorticoid receptor binding + 0.7335 73.35%
Aromatase binding + 0.6367 63.67%
PPAR gamma + 0.7911 79.11%
Honey bee toxicity - 0.5795 57.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8557 85.57%

Targets

Top

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 99.12% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.01% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.67% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.60% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.57% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.12% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.69% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.59% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.56% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.37% 89.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.36% 95.58%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.06% 91.07%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.94% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.85% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 88.24% 91.19%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.78% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.38% 100.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 86.58% 99.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.00% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.92% 92.88%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.85% 95.89%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.80% 95.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.74% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.70% 96.95%
CHEMBL259 P32245 Melanocortin receptor 4 85.67% 95.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.18% 96.77%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 85.10% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.03% 97.14%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 84.77% 92.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.29% 92.94%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.90% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.86% 97.36%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.28% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.83% 95.17%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.73% 90.24%
CHEMBL237 P41145 Kappa opioid receptor 82.39% 98.10%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.98% 92.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.59% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.16% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 80.58% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.49% 96.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.19% 92.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.13% 96.00%
CHEMBL3837 P07711 Cathepsin L 80.05% 96.61%

Plants that contains it

Top
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.
Astragalus cicer

Cross-Links

Top
PubChem 162988653
LOTUS LTS0236766
wikiData Q105160249