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Prosapogenin 12

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 d648f13b-2c1a-4cbc-887e-cdd37af72339
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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]-4,5-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC(C)(CCC=C(C)C(=O)OC2CC3(CCC4(C(=CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9C(C(C(CO9)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C3CC2(C)C)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@H]2C[C@@]3(CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)O)O)O
InChI InChI=1S/C92H148O46/c1-14-88(10,138-81-68(116)58(106)50(98)35(3)122-81)21-15-16-34(2)75(118)130-49-27-92(85(119)137-84-74(62(110)55(103)43(30-95)128-84)136-80-69(117)71(133-78-66(114)59(107)53(101)41(28-93)125-78)70(37(5)124-80)132-77-65(113)56(104)44(31-96)127-77)25-24-90(12)38(39(92)26-86(49,6)7)17-18-47-89(11)22-20-48(87(8,9)46(89)19-23-91(47,90)13)131-83-73(135-79-67(115)60(108)54(102)42(29-94)126-79)63(111)57(105)45(129-83)33-121-82-72(61(109)51(99)36(4)123-82)134-76-64(112)52(100)40(97)32-120-76/h14,16-17,35-37,39-74,76-84,93-117H,1,15,18-33H2,2-13H3/b34-16+/t35-,36-,37+,39+,40-,41-,42-,43-,44+,45-,46+,47-,48+,49+,50-,51+,52+,53-,54-,55-,56+,57-,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,76+,77+,78+,79?,80+,81+,82-,83+,84+,88-,89+,90-,91-,92-/m1/s1
InChI Key ICCPDEZOBBDJJC-MEVDHXLSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C92H148O46
Molecular Weight 1990.10 g/mol
Exact Mass 1988.9241772 g/mol
Topological Polar Surface Area (TPSA) 715.00 Ų
XlogP -4.60
Atomic LogP (AlogP) -7.37
H-Bond Acceptor 46
H-Bond Donor 25
Rotatable Bonds 29

Synonyms

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CHEMBL505884

2D Structure

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2D Structure of Prosapogenin 12

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8249 82.49%
Caco-2 - 0.8573 85.73%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8531 85.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7648 76.48%
OATP1B3 inhibitior + 0.8176 81.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9615 96.15%
P-glycoprotein inhibitior + 0.7424 74.24%
P-glycoprotein substrate + 0.7119 71.19%
CYP3A4 substrate + 0.7581 75.81%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8775 87.75%
CYP3A4 inhibition - 0.7537 75.37%
CYP2C9 inhibition - 0.8161 81.61%
CYP2C19 inhibition - 0.9031 90.31%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.9015 90.15%
CYP2C8 inhibition + 0.8385 83.85%
CYP inhibitory promiscuity - 0.9487 94.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5007 50.07%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8958 89.58%
Skin irritation + 0.5192 51.92%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7608 76.08%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.8917 89.17%
Acute Oral Toxicity (c) III 0.6807 68.07%
Estrogen receptor binding + 0.5481 54.81%
Androgen receptor binding + 0.7639 76.39%
Thyroid receptor binding + 0.7637 76.37%
Glucocorticoid receptor binding + 0.8243 82.43%
Aromatase binding + 0.7620 76.20%
PPAR gamma + 0.8027 80.27%
Honey bee toxicity - 0.5946 59.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9841 98.41%

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 99.65% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.55% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.76% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.12% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.17% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.59% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.48% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 90.24% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.51% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.15% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.28% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.77% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.08% 92.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.31% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 83.68% 94.73%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.57% 83.57%
CHEMBL5255 O00206 Toll-like receptor 4 82.75% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.74% 95.89%
CHEMBL5028 O14672 ADAM10 82.45% 97.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.56% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.44% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.11% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.91% 100.00%

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 44566625
NPASS NPC220838
LOTUS LTS0202687
wikiData Q105110900