(1S,2R,3R,4R,10R,11R)-4-(3,5-dihydroxyphenyl)-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5(24),6,8,12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol
PubChem CID: 162988637
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | FWPQMKZSFDFHKZ-CVVULUIWSA-N |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Compound Name | (1S,2R,3R,4R,10R,11R)-4-(3,5-dihydroxyphenyl)-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5(24),6,8,12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.205 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 680.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,3R,4R,10R,11R)-4-(3,5-dihydroxyphenyl)-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5(24),6,8,12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -8.605748741176471 |
| Inchi | InChI=1S/C42H32O9/c43-21-5-1-18(2-6-21)33-28-14-23(45)9-10-27(28)37-36-29(15-26(48)16-30(36)49)38(33)40-32(51)17-31(50)39-35(20-11-24(46)13-25(47)12-20)34(41(37)42(39)40)19-3-7-22(44)8-4-19/h1-17,33-35,37-38,41,43-51H/t33-,34+,35+,37+,38+,41-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@@H]3[C@H]4C5=C(C=C(C=C5)O)[C@H]([C@H](C6=C4C(=CC(=C6)O)O)C7=C(C=C(C(=C37)[C@H]2C8=CC(=CC(=C8)O)O)O)O)C9=CC=C(C=C9)O)O |
| Xlogp | 6.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C42H32O9 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamosma Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cotula Filicula (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Curcuma Xanthorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Glutinosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Leucosceptrum Canum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Maytenus Imbricata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Piper Caninum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Polyalthia Evecta (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Senecio Toluccanus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sideritis Chamaedryfolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Vatica Rassak (Plant) Rel Props:Source_db:cmaup_ingredients