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10-[3-Acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 d0b00344-9df7-47ab-9c7b-c2b0562b6adb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)OC7C(C(C(C(O7)CO)O)O)O
InChI InChI=1S/C44H71NO13/c1-22(48)45-30-35(58-37-34(52)33(51)31(49)25(20-46)56-37)32(50)26(21-47)55-36(30)57-29-12-13-41(6)27(40(29,4)5)11-14-43(8)28(41)10-9-23-24-19-39(2,3)15-17-44(24,38(53)54)18-16-42(23,43)7/h9,24-37,46-47,49-52H,10-21H2,1-8H3,(H,45,48)(H,53,54)
InChI Key UZTOJMXJDIYVJE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H71NO13
Molecular Weight 822.00 g/mol
Exact Mass 821.49254132 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.03
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-Acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5111 51.11%
Caco-2 - 0.8811 88.11%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7506 75.06%
OATP2B1 inhibitior - 0.8765 87.65%
OATP1B1 inhibitior - 0.3963 39.63%
OATP1B3 inhibitior + 0.8607 86.07%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7526 75.26%
BSEP inhibitior + 0.6089 60.89%
P-glycoprotein inhibitior + 0.7637 76.37%
P-glycoprotein substrate - 0.7819 78.19%
CYP3A4 substrate + 0.7161 71.61%
CYP2C9 substrate - 0.8140 81.40%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition - 0.9185 91.85%
CYP2C9 inhibition - 0.8927 89.27%
CYP2C19 inhibition - 0.8964 89.64%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.8982 89.82%
CYP2C8 inhibition + 0.6591 65.91%
CYP inhibitory promiscuity - 0.8473 84.73%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5295 52.95%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.7297 72.97%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.8070 80.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3611 36.11%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.9145 91.45%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5545 55.45%
Acute Oral Toxicity (c) III 0.6963 69.63%
Estrogen receptor binding + 0.7480 74.80%
Androgen receptor binding + 0.7278 72.78%
Thyroid receptor binding - 0.6599 65.99%
Glucocorticoid receptor binding + 0.7024 70.24%
Aromatase binding + 0.6602 66.02%
PPAR gamma + 0.7538 75.38%
Honey bee toxicity - 0.7113 71.13%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.9405 94.05%

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 97.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.41% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.18% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.79% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.48% 95.17%
CHEMBL2581 P07339 Cathepsin D 88.05% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 86.67% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.47% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.88% 94.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.59% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.11% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.42% 95.56%
CHEMBL5028 O14672 ADAM10 83.07% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.24% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.59% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.09% 89.00%

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 lotoides

Cross-Links

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PubChem 73207431
LOTUS LTS0152039
wikiData Q105282461