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(3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-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 8f4d3505-66ac-471e-a715-32618ef0d930
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C49H79NO18/c1-21-33(55)37(59)39(68-41-38(60)34(56)25(52)19-63-41)42(65-21)64-20-26-35(57)36(58)32(50-22(2)51)40(66-26)67-31-13-14-46(7)27(45(31,5)6)12-15-47(8)28(46)11-10-23-24-16-44(3,4)29(53)18-49(24,43(61)62)30(54)17-48(23,47)9/h10,21,24-42,52-60H,11-20H2,1-9H3,(H,50,51)(H,61,62)/t21-,24+,25-,26-,27+,28-,29+,30-,31+,32-,33+,34+,35-,36-,37+,38-,39-,40+,41+,42-,46+,47-,48-,49-/m1/s1
InChI Key CZNVTQBHIFLJPM-FSNQEJLMSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C49H79NO18
Molecular Weight 970.10 g/mol
Exact Mass 969.52971467 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.46
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-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 - 0.8833 88.33%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7448 74.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7196 71.96%
OATP1B3 inhibitior + 0.8857 88.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8026 80.26%
BSEP inhibitior + 0.8880 88.80%
P-glycoprotein inhibitior + 0.7497 74.97%
P-glycoprotein substrate + 0.6463 64.63%
CYP3A4 substrate + 0.7435 74.35%
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 + 0.7720 77.20%
CYP inhibitory promiscuity - 0.8828 88.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5112 51.12%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.7189 71.89%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7419 74.19%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6436 64.36%
skin sensitisation - 0.8563 85.63%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8758 87.58%
Acute Oral Toxicity (c) III 0.6857 68.57%
Estrogen receptor binding + 0.8040 80.40%
Androgen receptor binding + 0.7390 73.90%
Thyroid receptor binding - 0.4881 48.81%
Glucocorticoid receptor binding + 0.7453 74.53%
Aromatase binding + 0.6480 64.80%
PPAR gamma + 0.8122 81.22%
Honey bee toxicity - 0.6766 67.66%
Biodegradation - 0.7250 72.50%
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 98.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.64% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 90.79% 90.17%
CHEMBL5028 O14672 ADAM10 89.22% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.50% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.88% 94.33%
CHEMBL226 P30542 Adenosine A1 receptor 85.69% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 84.39% 94.73%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.35% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.10% 92.50%
CHEMBL2581 P07339 Cathepsin D 84.01% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.37% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.14% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.76% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.69% 97.09%
CHEMBL5957 P21589 5'-nucleotidase 81.24% 97.78%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.07% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 80.78% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.44% 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.
Acacia victoriae
Albizia adianthifolia

Cross-Links

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PubChem 11051331
LOTUS LTS0020578
wikiData Q104972929