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10-[3-Acetamido-6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-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 c569347f-fe20-4c50-b285-e16b0abee75e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[3-acetamido-6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-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) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)O)O)C)C)C)NC(=O)C)O)O)OC8C(C(C(CO8)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(CC7)(C)C)C(=O)O)O)C)C)C)NC(=O)C)O)O)OC8C(C(C(CO8)O)O)O)O)O
InChI InChI=1S/C49H79NO17/c1-22-33(54)37(58)39(67-41-38(59)34(55)26(52)20-62-41)42(64-22)63-21-27-35(56)36(57)32(50-23(2)51)40(65-27)66-31-13-14-46(7)28(45(31,5)6)12-15-47(8)29(46)11-10-24-25-18-44(3,4)16-17-49(25,43(60)61)30(53)19-48(24,47)9/h10,22,25-42,52-59H,11-21H2,1-9H3,(H,50,51)(H,60,61)
InChI Key MIPXDZVPQOJPHM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H79NO17
Molecular Weight 954.10 g/mol
Exact Mass 953.53480005 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.49
H-Bond Acceptor 16
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[3-Acetamido-6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-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 + 0.5666 56.66%
Caco-2 - 0.8845 88.45%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7448 74.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7053 70.53%
OATP1B3 inhibitior + 0.8857 88.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8026 80.26%
BSEP inhibitior + 0.9203 92.03%
P-glycoprotein inhibitior + 0.7513 75.13%
P-glycoprotein substrate + 0.6157 61.57%
CYP3A4 substrate + 0.7401 74.01%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.8736 87.36%
CYP3A4 inhibition - 0.9011 90.11%
CYP2C9 inhibition - 0.8972 89.72%
CYP2C19 inhibition - 0.8991 89.91%
CYP2D6 inhibition - 0.9528 95.28%
CYP1A2 inhibition - 0.9026 90.26%
CYP2C8 inhibition + 0.7443 74.43%
CYP inhibitory promiscuity - 0.8828 88.28%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5112 51.12%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7189 71.89%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7297 72.97%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.7596 75.96%
skin sensitisation - 0.8563 85.63%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9060 90.60%
Acute Oral Toxicity (c) III 0.6857 68.57%
Estrogen receptor binding + 0.8081 80.81%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7424 74.24%
Aromatase binding + 0.6608 66.08%
PPAR gamma + 0.8131 81.31%
Honey bee toxicity - 0.6885 68.85%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5850 58.50%
Fish aquatic toxicity + 0.9507 95.07%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.91% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.24% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.05% 97.36%
CHEMBL5028 O14672 ADAM10 89.14% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 87.13% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.12% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.65% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.58% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.94% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.24% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 84.19% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 84.08% 90.17%
CHEMBL2581 P07339 Cathepsin D 83.80% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 82.71% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 82.67% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.58% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.57% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.50% 100.00%
CHEMBL5957 P21589 5'-nucleotidase 81.91% 97.78%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.61% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.42% 99.17%

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.
Albizia procera

Cross-Links

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PubChem 73307322
LOTUS LTS0067225
wikiData Q105165155