(1S,3S,11R,12S,14R,22R)-11,22-bis(3,4-dihydroxyphenyl)-2,10,13,21-tetraoxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4(9),5,7,15(20),16,18-hexaene-7,18-diol
PubChem CID: 163021408
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3S,11R,12S,14R,22R)-11,22-bis(3,4-dihydroxyphenyl)-2,10,13,21-tetraoxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4(9),5,7,15(20),16,18-hexaene-7,18-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C30H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNAPHRIACIMBNT-STXXVOARSA-N |
| Fcsp3 | 0.2 |
| Logs | -5.537 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.315 |
| Compound Name | (1S,3S,11R,12S,14R,22R)-11,22-bis(3,4-dihydroxyphenyl)-2,10,13,21-tetraoxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4(9),5,7,15(20),16,18-hexaene-7,18-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6132744000000026 |
| Inchi | InChI=1S/C30H24O10/c31-15-3-5-17-23(11-15)37-25(13-1-7-19(33)21(35)9-13)29-27(17)40-30-26(14-2-8-20(34)22(36)10-14)38-24-12-16(32)4-6-18(24)28(30)39-29/h1-12,25-36H/t25-,26-,27-,28+,29-,30-/m1/s1 |
| Smiles | C1=CC(=C(C=C1[C@@H]2[C@@H]3[C@H](C4=C(O2)C=C(C=C4)O)O[C@@H]5[C@H](OC6=C([C@H]5O3)C=CC(=C6)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 Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cyperus Papyrus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dimorphotheca Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Fagus Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ichthyothere Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lachnophyllum Gossypinum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mitragyna Inermis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Neorautanenia Ficifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Othonna Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Perriera Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Scrophularia Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Solanum Sublobatum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Strychnos Erichsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients