1b-Hydroxy-3b-caffeate lup-20(29)-ene (3)
PubChem CID: 134692975
Connections displayed (default: 10).
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| Compound Synonyms | 1b-Hydroxy-3b-caffeate lup-20(29)-ene (3) |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3aR,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-11-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.8 |
| Molecular Formula | C39H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMWYSPGQCDLTDG-HWGUYEGJSA-N |
| Fcsp3 | 0.717948717948718 |
| Logs | -5.193 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.621 |
| Compound Name | 1b-Hydroxy-3b-caffeate lup-20(29)-ene (3) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 604.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -10.196615490909094 |
| Inchi | InChI=1S/C39H56O5/c1-23(2)25-15-17-36(5)19-20-37(6)26(34(25)36)11-13-30-38(37,7)18-16-29-35(3,4)32(22-31(42)39(29,30)8)44-33(43)14-10-24-9-12-27(40)28(41)21-24/h9-10,12,14,21,25-26,29-32,34,40-42H,1,11,13,15-20,22H2,2-8H3/b14-10+/t25-,26+,29-,30-,31+,32-,34+,36+,37+,38+,39-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Micrantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bidens Cernua (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crucianella Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Cheiradenia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Iris Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Maytenus Apurimacensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pentzia Calva (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Plazia Daphnoides (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Solidago Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Symphonia Globulifera (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Tetracera Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients