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.

(1S,5S,13S,19R,27S)-10,15,23,25-tetrahydroxy-19-(4-hydroxy-3-methoxyphenyl)-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: 163044019

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 481.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 87.0
Isotope Atom Count 0.0
Molecular Complexity 2390.0
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-methoxyphenyl)-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 -4.0
Molecular Formula C56H64O31
Prediction Swissadme 0.0
Inchi Key OVYXILCWQDWEEQ-BKYKJRQFSA-N
Fcsp3 0.5535714285714286
Logs -1.833
Rotatable Bond Count 13.0
Logd -0.256
Compound Name (1S,5S,13S,19R,27S)-10,15,23,25-tetrahydroxy-19-(4-hydroxy-3-methoxyphenyl)-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 1232.34
Formal Charge 0.0
Monoisotopic Mass 1232.34
Hydrogen Bond Acceptor Count 31.0
Molecular Weight 1233.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -4.2798393310344895
Inchi InChI=1S/C56H64O31/c1-15-36(62)40(66)44(70)51(79-15)77-13-29-38(64)42(68)46(72)53(81-29)83-50-34-31-23(60)8-18(57)9-27(31)84-55(50,17-5-6-21(58)25(7-17)75-3)85-28-12-24(61)32-35-19-10-22(59)26(76-4)11-20(19)49(74)56(35,86-48(32)33(28)34)87-54-47(73)43(69)39(65)30(82-54)14-78-52-45(71)41(67)37(63)16(2)80-52/h5-12,15-16,29-30,34-47,50-54,57-73H,13-14H2,1-4H3/t15-,16-,29+,30+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,50-,51+,52+,53-,54-,55+,56-/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)O)OC)O)O)O)O)O)O)O)O
Nring 12.0
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
Back to Browse   Back to Home