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.

(Z)-3-[(3S,4R)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-[[(1R,19R,21S,22R,23R)-6-(6-carboxy-2,3,4-trihydroxyphenoxy)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxobut-2-enoate

PubChem CID: 21672437

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 568.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 81.0
Isotope Atom Count 0.0
Molecular Complexity 2420.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (Z)-3-[(3S,4R)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-[[(1R,19R,21S,22R,23R)-6-(6-carboxy-2,3,4-trihydroxyphenoxy)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxobut-2-enoate
Prediction Hob 0.0
Xlogp 1.3
Molecular Formula C48H33O33-
Prediction Swissadme 0.0
Inchi Key MOXIBUYRLMGMJE-QVHOUTHBSA-M
Fcsp3 0.1666666666666666
Logs -2.604
Rotatable Bond Count 11.0
Logd 1.242
Compound Name (Z)-3-[(3S,4R)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-[[(1R,19R,21S,22R,23R)-6-(6-carboxy-2,3,4-trihydroxyphenoxy)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxobut-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1137.09
Formal Charge -1.0
Monoisotopic Mass 1137.09
Hydrogen Bond Acceptor Count 33.0
Molecular Weight 1137.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 1.0
Esol -6.791979874074079
Inchi InChI=1S/C48H34O33/c49-15-1-9(2-16(50)27(15)56)43(70)81-48-36(65)40-38(78-47(74)13(7-22(54)55)26-25-11(4-18(52)29(58)33(25)62)45(72)79-39(26)42(68)69)21(77-48)8-75-44(71)10-3-17(51)28(57)32(61)23(10)24-12(46(73)80-40)6-20(31(60)34(24)63)76-37-14(41(66)67)5-19(53)30(59)35(37)64/h1-7,21,26,36,38-40,48-53,56-65H,8H2,(H,54,55)(H,66,67)(H,68,69)/p-1/b13-7-/t21-,26+,36-,38-,39+,40-,48+/m1/s1
Smiles C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)/C(=C\C(=O)[O-])/[C@@H]7[C@H](OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=O)O
Nring 8.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Acacia Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agave Utahensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Blainvillea Rhomboidea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Cadmea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cyathocline Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Mallotus Repandus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Matricaria Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Mnium Hornum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Plantago Alpina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Valeriana Hardwickii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Yucca Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home