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Porsapogenin 6

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 df647940-e0d1-465a-b489-dc8dba51ae21
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,3R,4S,5S,6R)-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]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C78C6CC(C(C7)OC8=O)(C)C)O)C)C)C)O)O)O)OC9C(C(C(CO9)O)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@]78[C@H]6CC([C@H](C7)OC8=O)(C)C)O)C)C)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O
InChI InChI=1S/C47H74O17/c1-20-30(50)34(54)37(64-38-35(55)31(51)23(48)18-58-38)40(60-20)59-19-24-32(52)33(53)36(56)39(61-24)62-28-12-13-44(6)25(43(28,4)5)11-14-45(7)26(44)10-9-21-22-15-42(2,3)29-17-47(22,41(57)63-29)27(49)16-46(21,45)8/h9,20,22-40,48-56H,10-19H2,1-8H3/t20-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,44+,45-,46-,47-/m1/s1
InChI Key PWWQCRWKPLOXBO-ORCREAPCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H74O17
Molecular Weight 911.10 g/mol
Exact Mass 910.49260089 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.79
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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CHEMBL502505

2D Structure

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2D Structure of Porsapogenin 6

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8887 88.87%
Caco-2 - 0.8916 89.16%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8322 83.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7767 77.67%
OATP1B3 inhibitior + 0.8675 86.75%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8045 80.45%
P-glycoprotein inhibitior + 0.7526 75.26%
P-glycoprotein substrate + 0.5492 54.92%
CYP3A4 substrate + 0.7387 73.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8554 85.54%
CYP3A4 inhibition - 0.9355 93.55%
CYP2C9 inhibition - 0.7849 78.49%
CYP2C19 inhibition - 0.8690 86.90%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.8852 88.52%
CYP2C8 inhibition + 0.7164 71.64%
CYP inhibitory promiscuity - 0.9360 93.60%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5493 54.93%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.5358 53.58%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7233 72.33%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6697 66.97%
skin sensitisation - 0.8843 88.43%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.9089 90.89%
Acute Oral Toxicity (c) III 0.5590 55.90%
Estrogen receptor binding + 0.7961 79.61%
Androgen receptor binding + 0.7386 73.86%
Thyroid receptor binding - 0.5286 52.86%
Glucocorticoid receptor binding + 0.7258 72.58%
Aromatase binding + 0.6429 64.29%
PPAR gamma + 0.7930 79.30%
Honey bee toxicity - 0.6549 65.49%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5150 51.50%
Fish aquatic toxicity + 0.9784 97.84%

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 97.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.00% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.54% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.93% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.04% 95.93%
CHEMBL1871 P10275 Androgen Receptor 90.82% 96.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.50% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.38% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.78% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.35% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.72% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.20% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.81% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.18% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.08% 89.00%
CHEMBL5957 P21589 5'-nucleotidase 83.36% 97.78%
CHEMBL2581 P07339 Cathepsin D 82.93% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 82.65% 92.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.63% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.39% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 81.08% 90.17%

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 julibrissin

Cross-Links

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PubChem 21604180
NPASS NPC105800
LOTUS LTS0065731
wikiData Q105216037