(1'S,2R,4R,5'S,9'R)-5,5',7-trihydroxy-10',10'-dimethyl-6'-methylidene-4-phenylspiro[3,4-dihydrochromene-2,2'-bicyclo[7.2.0]undecane]-6,8-dicarbaldehyde
PubChem CID: 155524326
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| Compound Synonyms | CHEMBL4456002, BDBM50531242 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1'S,2R,4R,5'S,9'R)-5,5',7-trihydroxy-10',10'-dimethyl-6'-methylidene-4-phenylspiro[3,4-dihydrochromene-2,2'-bicyclo[7.2.0]undecane]-6,8-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 5.7 |
| Molecular Formula | C30H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFGXHIXGZSRIGW-XRXODSDBSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.342 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.518 |
| Compound Name | (1'S,2R,4R,5'S,9'R)-5,5',7-trihydroxy-10',10'-dimethyl-6'-methylidene-4-phenylspiro[3,4-dihydrochromene-2,2'-bicyclo[7.2.0]undecane]-6,8-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.162261866666667 |
| Inchi | InChI=1S/C30H34O6/c1-17-9-10-22-23(14-29(22,2)3)30(12-11-24(17)33)13-19(18-7-5-4-6-8-18)25-27(35)20(15-31)26(34)21(16-32)28(25)36-30/h4-8,15-16,19,22-24,33-35H,1,9-14H2,2-3H3/t19-,22-,23+,24+,30-/m1/s1 |
| Smiles | CC1(C[C@H]2[C@H]1CCC(=C)[C@H](CC[C@@]23C[C@@H](C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)C5=CC=CC=C5)O)C |
| 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