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(1S,5S,13S,19R,27S)-10,15,23,25-tetrahydroxy-19-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-5,27-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy]-4,18,20-trioxaheptacyclo[17.7.1.02,17.03,14.05,13.07,12.021,26]heptacosa-2(17),3(14),7,9,11,15,21,23,25-nonaen-6-one

PubChem CID: 56925407

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Topological Polar Surface Area 490.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 89.0
Isotope Atom Count 0.0
Molecular Complexity 2430.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (1S,5S,13S,19R,27S)-10,15,23,25-tetrahydroxy-19-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-5,27-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy]-4,18,20-trioxaheptacyclo[17.7.1.02,17.03,14.05,13.07,12.021,26]heptacosa-2(17),3(14),7,9,11,15,21,23,25-nonaen-6-one
Prediction Hob 0.0
Xlogp -4.1
Molecular Formula C57H66O32
Prediction Swissadme 0.0
Inchi Key NGTGINRQTLTFDV-MDVSUISJSA-N
Fcsp3 0.5614035087719298
Logs -3.938
Rotatable Bond Count 14.0
Logd 3.965
Compound Name (1S,5S,13S,19R,27S)-10,15,23,25-tetrahydroxy-19-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-5,27-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy]-4,18,20-trioxaheptacyclo[17.7.1.02,17.03,14.05,13.07,12.021,26]heptacosa-2(17),3(14),7,9,11,15,21,23,25-nonaen-6-one
Prediction Hob Swissadme 0.0
Exact Mass 1262.35
Formal Charge 0.0
Monoisotopic Mass 1262.35
Hydrogen Bond Acceptor Count 32.0
Molecular Weight 1263.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -4.3765131617977575
Inchi InChI=1S/C57H66O32/c1-15-36(62)41(67)45(71)52(81-15)79-13-29-39(65)43(69)47(73)54(83-29)85-51-34-31-22(60)8-18(58)9-25(31)86-56(51,17-6-27(77-4)38(64)28(7-17)78-5)87-26-12-23(61)32-35-19-10-21(59)24(76-3)11-20(19)50(75)57(35,88-49(32)33(26)34)89-55-48(74)44(70)40(66)30(84-55)14-80-53-46(72)42(68)37(63)16(2)82-53/h6-12,15-16,29-30,34-37,39-48,51-55,58-74H,13-14H2,1-5H3/t15-,16-,29+,30+,34-,35-,36-,37-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,51-,52+,53+,54-,55-,56+,57-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4C5=C(C=C(C=C5O[C@@]3(OC6=C4C7=C([C@@H]8C9=CC(=C(C=C9C(=O)[C@@]8(O7)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)OC)O)C(=C6)O)C1=CC(=C(C(=C1)OC)O)OC)O)O)O)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cheilanthes Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Fadogia Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ostrya Carpinifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Stephania Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients
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