(Z)-4-[(1S,2R,15S,17S,18S,20R)-12-hydroxy-8,8,22,22-tetramethyl-5-(3-methylbut-2-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid
PubChem CID: 163189243
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (Z)-4-[(1S,2R,15S,17S,18S,20R)-12-hydroxy-8,8,22,22-tetramethyl-5-(3-methylbut-2-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C33H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTMLGMAUYDDZFR-MAOUQJJJSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -2.826 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.485 |
| Compound Name | (Z)-4-[(1S,2R,15S,17S,18S,20R)-12-hydroxy-8,8,22,22-tetramethyl-5-(3-methylbut-2-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.139294685714288 |
| Inchi | InChI=1S/C33H36O9/c1-15(2)8-9-18-23-17(11-12-29(4,5)39-23)22(34)21-24(18)40-33-20-14-19(27-32(33,41-27)26(21)36)25(35)31(33,42-30(20,6)7)13-10-16(3)28(37)38/h8,10-12,19-20,27,34H,9,13-14H2,1-7H3,(H,37,38)/b16-10-/t19-,20+,27+,31+,32+,33-/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@H]([C@H]7[C@]4(C3=O)O7)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\C(=O)O)O)C=CC(O2)(C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitriche Stagnalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eclipta Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fragaria Chiloensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Millettia Auriculata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pteris Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rhizomnium Pseudopunctatum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ruscus Hypoglossum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Scrophularia Glabrata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Toxicodendron Radicans (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Vernonanthura Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Wrightia Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients