(2R,9S,10S,11S,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[2,6-dihydroxy-4-[(1S,2R,3R,9S,10S,17S)-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-3-yl]phenyl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol
PubChem CID: 163192157
Connections displayed (default: 10).
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| Topological Polar Surface Area | 353.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 102.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,9S,10S,11S,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[2,6-dihydroxy-4-[(1S,2R,3R,9S,10S,17S)-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-3-yl]phenyl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 13.5 |
| Molecular Formula | C84H64O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BREASIWVQKRBKT-CRNPMPHOSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -2.818 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.777 |
| Compound Name | (2R,9S,10S,11S,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[2,6-dihydroxy-4-[(1S,2R,3R,9S,10S,17S)-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-3-yl]phenyl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1360.41 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1360.41 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 1361.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -16.679644541176476 |
| Inchi | InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-69(42-25-50(91)29-51(92)26-42)76-60(99)34-61(100)78-73(54-30-52(93)32-58(97)71(54)66(80(64)82(76)78)38-5-17-46(87)18-6-38)68(40-9-21-48(89)22-10-40)75-56(95)27-43(28-57(75)96)70-65(37-3-15-45(86)16-4-37)81-67(39-7-19-47(88)20-8-39)72-55(31-53(94)33-59(72)98)74-79-63(35-62(101)77(70)83(79)81)102-84(74)41-11-23-49(90)24-12-41/h1-35,64-70,73-74,80-81,84-101H/t64-,65+,66+,67+,68+,69-,70+,73+,74+,80+,81+,84-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H]3[C@H](C4=C(C=C(C=C4O)O)[C@@H]5[C@H](OC6=C5C3=C([C@H]2C7=CC(=C(C(=C7)O)[C@H]([C@@H]8C9=C([C@@H]([C@@H]1[C@@H]([C@H](C2=C1C8=C(C=C2O)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C(=CC(=C9)O)O)C1=CC=C(C=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O |
| Nring | 17.0 |
| 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 - 12. Outgoing r'ship
FOUND_INto/from Vatica Rassak (Plant) Rel Props:Source_db:cmaup_ingredients