(1R,2R,3S,4S,10S,11R)-3,11-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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: 163034141
Connections displayed (default: 10).
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| Topological Polar Surface Area | 261.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,3S,4S,10S,11R)-3,11-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C48H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJNCSOQWERNPTK-KDRNYNEZSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.914 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.183 |
| Compound Name | (1R,2R,3S,4S,10S,11R)-3,11-bis(4-hydroxyphenyl)-4-[3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 | 842.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 842.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 842.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.186347419354842 |
| Inchi | InChI=1S/C48H42O14/c49-18-34-45(58)46(59)47(60)48(62-34)61-27-12-21(11-25(53)13-27)37-36(20-3-7-23(51)8-4-20)43-39-28-10-9-24(52)14-29(28)35(19-1-5-22(50)6-2-19)40(30-15-26(54)16-31(55)38(30)39)42-33(57)17-32(56)41(37)44(42)43/h1-17,34-37,39-40,43,45-60H,18H2/t34-,35+,36+,37+,39+,40+,43+,45-,46+,47-,48-/m0/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[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)O)C1=CC=C(C=C1)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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