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26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23S-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[alpha-L-rhamnopyranosyl(1-4)]-beta-D-glucopyranoside

PubChem CID: 52931427

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Compound Synonyms 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23S-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[alpha-L-rhamnopyranosyl(1-4)]-beta-D-glucopyranoside, 3-O-(Rhaa1-4(Rhaa1-2)Glcb)-26-O-(Glcb)-23S-methoxy-(25R)-furosta-5,20(22)-dien-3beta,26-diol, LMST01070010
Topological Polar Surface Area 335.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 1920.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 22.0
Iupac Name (2S,3R,5R)-2-[(3S,4S,6R)-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-17-ethyl-16-[(3S,5R)-3-methoxy-5-methyl-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-1-en-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.1
Molecular Formula C53H88O22
Prediction Swissadme 0.0
Inchi Key IPXVHJDKAPENOM-RBZYLCDESA-N
Fcsp3 0.9245283018867924
Logs -3.415
Rotatable Bond Count 18.0
Logd 2.52
Compound Name 26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-23S-methoxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamnopyranosyl(1-2)-[alpha-L-rhamnopyranosyl(1-4)]-beta-D-glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 1076.58
Formal Charge 0.0
Monoisotopic Mass 1076.58
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1077.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -5.242843000000004
Inchi InChI=1S/C53H88O22/c1-9-29-33(68-23(3)32(66-8)16-22(2)21-67-48-42(62)41(61)38(58)34(19-54)72-48)18-31-28-11-10-26-17-27(12-14-52(26,6)30(28)13-15-53(29,31)7)71-51-47(75-50-44(64)40(60)37(57)25(5)70-50)45(65)46(35(20-55)73-51)74-49-43(63)39(59)36(56)24(4)69-49/h10,22,24-25,27-51,54-65H,3,9,11-21H2,1-2,4-8H3/t22-,24?,25?,27+,28-,29+,30+,31+,32+,33+,34?,35?,36+,37+,38-,39?,40?,41+,42?,43-,44+,45+,46-,47?,48-,49+,50+,51-,52+,53-/m1/s1
Smiles CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O[C@H]6[C@@H](C([C@H](C(O6)C)O)O)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)OC(=C)[C@H](C[C@@H](C)CO[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)OC
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Dioscorea Althaeoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dioscorea Gracillima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Dioscorea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dioscorea Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Dioscorea Tokoro (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients
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