This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(2S,3R,4S,4aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

PubChem CID: 44566675

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms CHEMBL506899
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 545.0
Hydrogen Bond Donor Count 18.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCCC1)CC1CCC(CC(C)C23CCCCC2C2CCC4C5CC(CC6CCCCC6)CCC5CCC4C2CC3)C(CC2CCC(CC3CCC(CC4CCCCC4)CC3)CC2)C1CC1CCCCC1
Np Classifier Class Oleanane triterpenoids
Deep Smiles COcccccc6))/C=C/C=O)O[C@H][C@@H]C)O[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@@H][C@@H][C@H]6O))O))O)))))))))))))))))OC=O)[C@]CCCC[C@@H]6C=CC[C@H][C@@][C@@]6CC%14))CO)))C)CC[C@@H][C@]6C)C[C@@H][C@@H][C@@]6C)C=O)O)))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))C)C
Heavy Atom Count 110.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC(CCC1CCCCC1)OC1COC(OC(O)C23CCCCC2C2CCC4C5CC(OC6CCCCO6)CCC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1OC1CCCCO1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 3230.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 39.0
Iupac Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp -1.2
Gsk 4 400 Rule False
Molecular Formula C75H112O35
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)OC1COC(OC(=O)C23CCCCC2C2=CCC4C5CC(OC6CCCCO6)CCC5CCC4C2CC3)C(OC2CCC(OC3CCC(OC4CCCCO4)CO3)CO2)C1OC1CCCCO1
Inchi Key FXJGOVMMSNBPON-QISMKDCUSA-N
Rotatable Bond Count 22.0
Synonyms senegin iiis
Functional Groups CC(=O)O, CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cOC
Compound Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aR,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Exact Mass 1572.7
Formal Charge 0.0
Monoisotopic Mass 1572.7
Hydrogen Bond Acceptor Count 35.0
Molecular Weight 1573.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 39.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C75H112O35/c1-30-44(80)48(84)53(89)63(99-30)108-59-58(106-43(79)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)109-64-56(92)51(87)57(31(2)100-64)107-62-52(88)47(83)40(28-98-62)105-66-55(91)50(86)46(82)39(27-77)104-66)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(102-65-54(90)49(85)45(81)38(26-76)103-65)61(93)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-78,80-93H,16,18-29H2,1-9H3,(H,94,95)/b17-12+/t30-,31-,32+,36+,37-,38+,39+,40+,41+,42+,44-,45+,46-,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65+,66-,67-,71+,72+,73-,74-,75-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@H]6CC(CC7)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21042868
Back to Browse   Back to Home