2-[[(1R,19R,21R,22S,23R)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-23-[(1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carbonyl]oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 162932814
Connections displayed (default: 10).
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| Topological Polar Surface Area | 508.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[[(1R,19R,21R,22S,23R)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-23-[(1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carbonyl]oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C47H32O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXVQHKNGDGHVCA-HMUAPRJWSA-N |
| Fcsp3 | 0.1702127659574468 |
| Logs | -1.12 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.286 |
| Compound Name | 2-[[(1R,19R,21R,22S,23R)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-23-[(1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carbonyl]oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-6-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1076.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1076.1 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1076.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.431259846753251 |
| Inchi | InChI=1S/C47H32O30/c48-15-1-9(2-16(49)27(15)54)42(66)77-47-36(63)40-39(75-45(69)12-5-20(53)38-26(12)25-11(44(68)74-38)4-18(51)29(56)33(25)60)22(73-47)8-71-43(67)10-3-17(50)28(55)32(59)23(10)24-13(46(70)76-40)7-21(31(58)34(24)61)72-37-14(41(64)65)6-19(52)30(57)35(37)62/h1-4,6-7,12,22,36,39-40,47-52,54-63H,5,8H2,(H,64,65)/t12-,22+,36-,39+,40+,47+/m0/s1 |
| Smiles | C1[C@@H](C2=C(C1=O)OC(=O)C3=CC(=C(C(=C32)O)O)O)C(=O)O[C@@H]4[C@H]5COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O[C@@H]4[C@@H]([C@H](O5)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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