[(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1R,2S,7S,9S,10R,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] 10-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
PubChem CID: 163024678
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 306.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1R,2S,7S,9S,10R,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] 10-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C46H43NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BYRCKZGAZLSMGB-VXEQMVNTSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -5.999 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.641 |
| Compound Name | [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-[(1R,2S,7S,9S,10R,11S)-2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl]oxan-4-yl] 10-[(4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 897.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 897.248 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 897.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.462855646153849 |
| Inchi | InChI=1S/C46H43NO18/c1-21-16-31(50)45(60)43(59,19-21)20-32(51)44-41(57)35-27(40(56)46(44,45)65-44)15-14-25(37(35)54)29-18-30(39(22(2)61-29)62-23(3)48)63-34(53)11-9-7-5-4-6-8-10-33(52)47-36-38(55)26-13-12-24(49)17-28(26)64-42(36)58/h4-17,22,29-30,32,39,41,49,51,54-55,57,59-60H,18-20H2,1-3H3,(H,47,52)/t22-,29-,30-,32+,39-,41+,43+,44-,45+,46+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)[C@@]45[C@@]([C@H]3O)(O4)[C@H](C[C@@]6([C@]5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(C8=C(C=C(C=C8)O)OC7=O)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Umbrosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Iwayomogi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helenium Amarum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Scutellaria Viscidula (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Retrorsus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients