(Z)-3-[(3S,4R)-3-carboxy-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromen-4-yl]-4-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-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: 21672435
Connections displayed (default: 10).
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| Topological Polar Surface Area | 481.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| 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)-6,7,8,11,12,13,22-heptahydroxy-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 | 1.0 |
| Molecular Formula | C41H29O28- |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUTXIOAKRFKQHK-BWPKHYERSA-M |
| Fcsp3 | 0.1951219512195122 |
| Logs | -2.662 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.831 |
| 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)-6,7,8,11,12,13,22-heptahydroxy-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 | 969.085 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 969.085 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 969.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.71685230434783 |
| Inchi | InChI=1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-6,18,23,31-34,41-46,49-56H,7H2,(H,47,48)(H,57,58)/p-1/b12-6-/t18-,23+,31-,32-,33+,34-,41+/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)O)OC(=O)/C(=C\C(=O)[O-])/[C@@H]6[C@H](OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Agave Utahensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Blainvillea Rhomboidea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Centaurea Cadmea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cyathocline Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mallotus Repandus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Matricaria Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Mnium Hornum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Plantago Alpina (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Pulicaria Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Senecio Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Valeriana Hardwickii (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Yucca Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients