[(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 76313874
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3104848 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C38H54O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHTKYNKUOCCDOU-CRKCRZQWSA-N |
| Fcsp3 | 0.7105263157894737 |
| Logs | -4.487 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.585 |
| Compound Name | [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.392 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 606.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.953441890909093 |
| Inchi | InChI=1S/C38H54O6/c1-33(2)17-19-38(22-33)20-18-36(5)26(31(38)42)12-13-29-34(3)21-27(40)32(43)35(4,28(34)15-16-37(29,36)6)23-44-30(41)14-9-24-7-10-25(39)11-8-24/h7-12,14,27-29,31-32,39-40,42-43H,13,15-23H2,1-6H3/b14-9-/t27-,28-,29-,31-,32+,34+,35+,36-,37-,38-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@]5([C@@H]4O)CCC(C5)(C)C)C)(C[C@H]([C@@H]([C@@]3(C)COC(=O)/C=C\C6=CC=C(C=C6)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Leonotis Leonurus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Leonurus Cardiaca (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Leonurus Glaucescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Lotus Japonicus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Orostachys Japonicus (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Ranunculus Japonicus (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Reference: