(2R,9R,10S,11S,12R)-12-(3,5-dihydroxyphenyl)-2-[(R)-[2,6-dihydroxy-4-[(1S,2S,3S,9S,10R,17R)-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-4,6,14,16-tetrol
PubChem CID: 163024523
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,9R,10S,11S,12R)-12-(3,5-dihydroxyphenyl)-2-[(R)-[2,6-dihydroxy-4-[(1S,2S,3S,9S,10R,17R)-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-4,6,14,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 13.5 |
| Molecular Formula | C84H64O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLJLWGSFBAPOSJ-MPTIFJALSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.471 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.767 |
| Compound Name | (2R,9R,10S,11S,12R)-12-(3,5-dihydroxyphenyl)-2-[(R)-[2,6-dihydroxy-4-[(1S,2S,3S,9S,10R,17R)-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-4,6,14,16-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)64-54-30-52(93)33-59(98)72(54)81(77-61(100)34-60(99)75-69(42-25-50(91)29-51(92)26-42)65(79(64)82(75)77)37-3-15-45(86)16-4-37)68(40-9-21-48(89)22-10-40)74-56(95)27-43(28-57(74)96)70-66(38-5-17-46(87)18-6-38)80-67(39-7-19-47(88)20-8-39)71-55(31-53(94)32-58(71)97)73-78-63(35-62(101)76(70)83(78)80)102-84(73)41-11-23-49(90)24-12-41/h1-35,64-70,73,79-81,84-101H/t64-,65-,66-,67-,68-,69+,70-,73-,79-,80+,81-,84-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@H]3[C@@H](C4=C([C@H](C5=C(C=C(C(=C35)[C@H]2C6=CC(=CC(=C6)O)O)O)O)[C@H](C7=CC=C(C=C7)O)C8=C(C=C(C=C8O)[C@@H]9[C@H]([C@H]1[C@@H](C2=C(C=C(C=C2O)O)[C@H]2[C@H](OC3=C2C1=C9C(=C3)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O)C(=CC(=C4)O)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