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(3S,4R,4aS,6aR,6bS,8aS,10R,11S,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-10-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-4-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 6d2308b4-ae0c-491c-a590-4d0cdbb4b147
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3S,4R,4aS,6aR,6bS,8aS,10R,11S,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-10-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC12CCC3(C(=C1CC(C(C2)OC4C(C(C(C(O4)CO)O)O)O)(C)CO)CCC5C3(CCC6C5(CCC(C6(C)C(=O)O)O)C)C)C
SMILES (Isomeric) C[C@@]12CC[C@@]3(C(=C1C[C@@]([C@@H](C2)O[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)(C)CO)CC[C@H]5[C@]3(CC[C@H]6[C@@]5(CC[C@@H]([C@]6(C)C(=O)O)O)C)C)C
InChI InChI=1S/C36H58O10/c1-31-13-14-34(4)19(7-8-22-33(3)11-10-24(39)36(6,30(43)44)23(33)9-12-35(22,34)5)20(31)15-32(2,18-38)25(16-31)46-29-28(42)27(41)26(40)21(17-37)45-29/h21-29,37-42H,7-18H2,1-6H3,(H,43,44)/t21-,22-,23+,24+,25-,26+,27-,28-,29-,31+,32+,33-,34-,35-,36-/m1/s1
InChI Key JRUMWYZLACCEFR-CIJLDGJUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O10
Molecular Weight 650.80 g/mol
Exact Mass 650.40299804 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 9
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 (3S,4R,4aS,6aR,6bS,8aS,10R,11S,14aR,14bR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-10-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-4-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 + 0.7816 78.16%
Caco-2 - 0.8452 84.52%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8204 82.04%
OATP2B1 inhibitior - 0.5809 58.09%
OATP1B1 inhibitior + 0.8115 81.15%
OATP1B3 inhibitior - 0.3793 37.93%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior - 0.5851 58.51%
P-glycoprotein inhibitior + 0.7047 70.47%
P-glycoprotein substrate - 0.7168 71.68%
CYP3A4 substrate + 0.7261 72.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8962 89.62%
CYP2C9 inhibition - 0.9176 91.76%
CYP2C19 inhibition - 0.8899 88.99%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.8393 83.93%
CYP2C8 inhibition + 0.6062 60.62%
CYP inhibitory promiscuity - 0.9592 95.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6960 69.60%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9246 92.46%
Skin irritation - 0.5684 56.84%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis - 0.6770 67.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7260 72.60%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8250 82.50%
skin sensitisation - 0.9134 91.34%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6817 68.17%
Acute Oral Toxicity (c) III 0.7112 71.12%
Estrogen receptor binding + 0.6137 61.37%
Androgen receptor binding + 0.7291 72.91%
Thyroid receptor binding - 0.5934 59.34%
Glucocorticoid receptor binding + 0.6227 62.27%
Aromatase binding + 0.6837 68.37%
PPAR gamma + 0.5960 59.60%
Honey bee toxicity - 0.7612 76.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9323 93.23%

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 95.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.81% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.22% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.01% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.76% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.83% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.58% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.49% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.66% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.37% 95.50%
CHEMBL2581 P07339 Cathepsin D 83.33% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 82.64% 95.93%
CHEMBL5028 O14672 ADAM10 82.40% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.94% 93.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.51% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.46% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.15% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.68% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.63% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 80.56% 92.50%

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.
Schnabelia tetradonta

Cross-Links

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PubChem 163018422
LOTUS LTS0201801
wikiData Q105134108