(8R)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10,11-trihydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)chromeno[5,6-b]chromene-7,9-dione
PubChem CID: 137265385
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| Compound Synonyms | CHEMBL3944407 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8R)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10,11-trihydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)chromeno[5,6-b]chromene-7,9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C33H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCYIQLSPLQVPTC-NVNSPJRHSA-N |
| Fcsp3 | 0.3939393939393939 |
| Logs | -3.067 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.243 |
| Compound Name | (8R)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,10,11-trihydroxy-3,3-dimethyl-8-(3-methylbut-2-enyl)chromeno[5,6-b]chromene-7,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.507192000000002 |
| Inchi | InChI=1S/C33H38O7/c1-18(2)9-8-10-20(5)12-16-33(15-11-19(3)4)25-26(35)24-22(34)17-23-21(13-14-32(6,7)40-23)29(24)39-30(25)27(36)28(37)31(33)38/h9,11-14,17,34,36-37H,8,10,15-16H2,1-7H3/b20-12+/t33-/m1/s1 |
| Smiles | CC(=CCC/C(=C/C[C@@]1(C2=C(C(=C(C1=O)O)O)OC3=C(C2=O)C(=CC4=C3C=CC(O4)(C)C)O)CC=C(C)C)/C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Oligantha (Plant) Rel Props:Source_db:cmaup_ingredients