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Porsapogenin 8

PubChem CID: 21638100

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Compound Synonyms porsapogenin 8, CHEMBL526501
Topological Polar Surface Area 735.0
Hydrogen Bond Donor Count 26.0
Heavy Atom Count 139.0
Isotope Atom Count 0.0
Molecular Complexity 4180.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 54.0
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
Prediction Hob 0.0
Xlogp -5.2
Molecular Formula C92H148O47
Prediction Swissadme 0.0
Inchi Key TXELVMINRBTFCE-JBZAFDRPSA-N
Fcsp3 0.9130434782608696
Logs -2.212
Rotatable Bond Count 31.0
Logd 0.647
Compound Name Porsapogenin 8
Prediction Hob Swissadme 0.0
Exact Mass 2004.92
Formal Charge 0.0
Monoisotopic Mass 2004.92
Hydrogen Bond Acceptor Count 47.0
Molecular Weight 2006.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 54.0
Total Bond Stereocenter Count 1.0
Esol -6.968723800000013
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
Smiles 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
Nring 14.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Albizia Adinocephala (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Albizia Amara (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Albizia Chinensis (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Albizia Gummifera (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Albizia Inundata (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Albizia Lebbeck (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Albizia Lucidior (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Albizia Myriophylla (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Albizia Odoratissima (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Albizia Procera (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Albizia Saman (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Albizia Schimperana (Plant) Rel Props:Reference:
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