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Porsapogenin 8

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 c2712f99-d6fe-49e5-8e4f-d6161576dd31
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,5R,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-[(2S,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-5-hydroxy-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(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(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(=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([C@@H](C[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)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)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/C92H148O47/c1-14-88(10,139-81-68(117)58(107)50(99)34(3)123-81)21-15-16-33(2)75(119)131-49-26-92(85(120)138-84-74(62(111)55(104)42(29-95)129-84)137-80-69(118)71(134-78-66(115)59(108)53(102)40(27-93)126-78)70(36(5)125-80)133-77-65(114)56(105)43(30-96)128-77)38(24-86(49,6)7)37-17-18-46-89(11)22-20-48(87(8,9)45(89)19-23-90(46,12)91(37,13)25-47(92)98)132-83-73(136-79-67(116)60(109)54(103)41(28-94)127-79)63(112)57(106)44(130-83)32-122-82-72(61(110)51(100)35(4)124-82)135-76-64(113)52(101)39(97)31-121-76/h14,16-17,34-36,38-74,76-84,93-118H,1,15,18-32H2,2-13H3/b33-16+/t34-,35-,36+,38+,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 TXELVMINRBTFCE-JBZAFDRPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C92H148O47
Molecular Weight 2006.10 g/mol
Exact Mass 2004.9190918 g/mol
Topological Polar Surface Area (TPSA) 736.00 Ų
XlogP -5.20
Atomic LogP (AlogP) -8.40
H-Bond Acceptor 47
H-Bond Donor 26
Rotatable Bonds 29

Synonyms

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CHEMBL526501

2D Structure

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2D Structure of Porsapogenin 8

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 - 0.8572 85.72%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8531 85.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7136 71.36%
OATP1B3 inhibitior + 0.8176 81.76%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.9624 96.24%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.7403 74.03%
CYP3A4 substrate + 0.7592 75.92%
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 + 0.8389 83.89%
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 - 0.8957 89.57%
Skin irritation + 0.5192 51.92%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7604 76.04%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9151 91.51%
Acute Oral Toxicity (c) III 0.6807 68.07%
Estrogen receptor binding + 0.5407 54.07%
Androgen receptor binding + 0.7658 76.58%
Thyroid receptor binding + 0.7646 76.46%
Glucocorticoid receptor binding + 0.8221 82.21%
Aromatase binding + 0.7589 75.89%
PPAR gamma + 0.8025 80.25%
Honey bee toxicity - 0.5902 59.02%
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 99.57% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.05% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.99% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.87% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.79% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.84% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.71% 97.09%
CHEMBL2581 P07339 Cathepsin D 90.98% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.82% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.82% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 89.29% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.41% 95.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.53% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 87.19% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.83% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.14% 95.50%
CHEMBL5028 O14672 ADAM10 84.72% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.27% 92.94%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.76% 91.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.72% 95.89%
CHEMBL1871 P10275 Androgen Receptor 83.60% 96.43%
CHEMBL5957 P21589 5'-nucleotidase 83.10% 97.78%
CHEMBL5255 O00206 Toll-like receptor 4 82.91% 92.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.44% 86.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.64% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.58% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.27% 91.07%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.09% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.74% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.38% 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 21638100
NPASS NPC300655
ChEMBL CHEMBL526501
LOTUS LTS0177687
wikiData Q105266678