2-[(1R,4R,7R)-7-[6-[[(1S,19R,21R,22S,23R)-6,7,8,11,12,13,23-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-22-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,6-dioxo-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetic acid
PubChem CID: 162924207
Connections displayed (default: 10).
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| Topological Polar Surface Area | 467.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(1R,4R,7R)-7-[6-[[(1S,19R,21R,22S,23R)-6,7,8,11,12,13,23-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-22-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,6-dioxo-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C41H30O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDHWXODWIIRYAA-CUQMJLPMSA-N |
| Fcsp3 | 0.2439024390243902 |
| Logs | -3.19 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.688 |
| Compound Name | 2-[(1R,4R,7R)-7-[6-[[(1S,19R,21R,22S,23R)-6,7,8,11,12,13,23-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-22-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,6-dioxo-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 970.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 970.092 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 970.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.55930190434783 |
| Inchi | InChI=1S/C41H30O28/c42-12-1-8(2-13(43)23(12)49)34(57)68-39-33(66-37(60)11-5-16(46)26(52)30(56)21(11)22-31-38(61)69-41(22,6-18(47)48)40(62)67-31)32-27(53)17(64-39)7-63-35(58)9-3-14(44)24(50)28(54)19(9)20-10(36(59)65-32)4-15(45)25(51)29(20)55/h1-5,17,22,27,31-33,39,42-46,49-56H,6-7H2,(H,47,48)/t17-,22-,27-,31-,32+,33+,39-,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)OC(=O)C4=CC(=C(C(=C4[C@@H]5[C@@H]6C(=O)O[C@]5(C(=O)O6)CC(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Utahensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Blainvillea Rhomboidea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Centaurea Cadmea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cyathocline Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Mallotus Repandus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Matricaria Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Mnium Hornum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Plantago Alpina (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Pulicaria Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Senecio Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Yucca Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients