(1R,13S)-6,9,13,16,18-pentahydroxy-1,5-bis(4-hydroxyphenyl)-4,12,21-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,14-dione
PubChem CID: 163035171
Connections displayed (default: 10).
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,13S)-6,9,13,16,18-pentahydroxy-1,5-bis(4-hydroxyphenyl)-4,12,21-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C30H18O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACEZXKGUNYXQAF-LOYHVIPDSA-N |
| Fcsp3 | 0.0666666666666666 |
| Logs | -3.626 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.425 |
| Compound Name | (1R,13S)-6,9,13,16,18-pentahydroxy-1,5-bis(4-hydroxyphenyl)-4,12,21-trioxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaene-7,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.08 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 570.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.854997733333335 |
| Inchi | InChI=1S/C30H18O12/c31-14-5-1-12(2-6-14)26-25(37)24(36)22-18(35)11-20-23(27(22)40-26)29(13-3-7-15(32)8-4-13)30(39,42-20)28(38)21-17(34)9-16(33)10-19(21)41-29/h1-11,31-35,37,39H/t29-,30-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C4=C(C=C3O)O[C@]5([C@@]4(OC6=CC(=CC(=C6C5=O)O)O)C7=CC=C(C=C7)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Cristata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriostemon Tomentellus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erythroxylum Passerinum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Monodora Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Serratula Wolffii (Plant) Rel Props:Source_db:cmaup_ingredients