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Prosapogenin 2

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 3ded5133-56b2-441c-bd33-d0a2bd014e63
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-[[(2S,3R,4S,5S)-4,5-dihydroxy-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) CC(=O)NC1C(C(C(OC1OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C6(C5CC(C(C6)O)(C)C)C(=O)O)O)C)C)C)COC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)O)O
SMILES (Isomeric) CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(C[C@H]([C@@]6([C@H]5CC([C@H](C6)O)(C)C)C(=O)O)O)C)C)C)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O
InChI InChI=1S/C48H77NO18/c1-21(50)49-32-36(58)35(57)26(20-64-41-38(34(56)25(52)19-63-41)67-40-37(59)33(55)24(51)18-62-40)65-39(32)66-31-12-13-45(6)27(44(31,4)5)11-14-46(7)28(45)10-9-22-23-15-43(2,3)29(53)17-48(23,42(60)61)30(54)16-47(22,46)8/h9,23-41,51-59H,10-20H2,1-8H3,(H,49,50)(H,60,61)/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48+/m0/s1
InChI Key KMDCNBWPSWPBOL-FDVVIYCCSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H77NO18
Molecular Weight 956.10 g/mol
Exact Mass 955.51406461 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.07
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

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CHEMBL510532
3beta-[[6-O-(2-O-beta-D-Xylopyranosyl-alpha-L-arabinopyranosyl)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy]-16alpha,21beta-dihydroxyoleana-12-ene-28-oic acid

2D Structure

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2D Structure of Prosapogenin 2

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 - 0.8836 88.36%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7448 74.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7309 73.09%
OATP1B3 inhibitior + 0.8857 88.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8026 80.26%
BSEP inhibitior + 0.8862 88.62%
P-glycoprotein inhibitior + 0.7502 75.02%
P-glycoprotein substrate + 0.5933 59.33%
CYP3A4 substrate + 0.7426 74.26%
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 + 0.7494 74.94%
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 - 0.9039 90.39%
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 + 0.7540 75.40%
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 - 0.7384 73.84%
Acute Oral Toxicity (c) III 0.6857 68.57%
Estrogen receptor binding + 0.7964 79.64%
Androgen receptor binding + 0.7380 73.80%
Thyroid receptor binding - 0.5100 51.00%
Glucocorticoid receptor binding + 0.7241 72.41%
Aromatase binding + 0.6357 63.57%
PPAR gamma + 0.7968 79.68%
Honey bee toxicity - 0.6924 69.24%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6150 61.50%
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 98.51% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL5028 O14672 ADAM10 89.22% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.92% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.92% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 87.06% 90.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.02% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 86.83% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.53% 95.50%
CHEMBL5957 P21589 5'-nucleotidase 83.43% 97.78%
CHEMBL3401 O75469 Pregnane X receptor 83.24% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.83% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.59% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.43% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.15% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.30% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.26% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.11% 95.50%

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.
Albizia julibrissin

Cross-Links

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PubChem 44593481
NPASS NPC200788
LOTUS LTS0163651
wikiData Q105142924