(1S,2S,4R,8S,11R,12R)-8,14,16-trihydroxy-3,3,11-trimethyl-7-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-13,15,17-triene-15,17-dicarbaldehyde
PubChem CID: 155524023
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4454352, BDBM50531246 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4R,8S,11R,12R)-8,14,16-trihydroxy-3,3,11-trimethyl-7-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-13,15,17-triene-15,17-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 5.8 |
| Molecular Formula | C30H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZZCWNNWQDBPQGP-NWDMXJBNSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.495 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.174 |
| Compound Name | (1S,2S,4R,8S,11R,12R)-8,14,16-trihydroxy-3,3,11-trimethyl-7-methylidene-12-phenyl-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-13,15,17-triene-15,17-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.237861866666669 |
| Inchi | InChI=1S/C30H34O6/c1-16-10-11-20-24(29(20,2)3)28-30(4,13-12-21(16)33)23(17-8-6-5-7-9-17)22-26(35)18(14-31)25(34)19(15-32)27(22)36-28/h5-9,14-15,20-21,23-24,28,33-35H,1,10-13H2,2-4H3/t20-,21+,23+,24-,28+,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C(=C)CC[C@@H]3[C@H]([C@@H]1OC4=C(C(=C(C(=C4[C@@H]2C5=CC=CC=C5)O)C=O)O)C=O)C3(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:cmaup_ingredients