Mastigophorene A
PubChem CID: 10434712
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| Compound Synonyms | Mastigophorene A, 3-[2,3-Dihydroxy-6-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]phenyl]-4-methyl-6-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol, 3-(2,3-dihydroxy-6-methyl-4-((1S)-1,2,2-trimethylcyclopentyl)phenyl)-4-methyl-6-((1S)-1,2,2-trimethylcyclopentyl)benzene-1,2-diol, CHEBI:230609, 136088-03-4 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[2,3-dihydroxy-6-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]phenyl]-4-methyl-6-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C30H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZWQPPFRZCEUCT-LOYHVIPDSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.864 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.238 |
| Compound Name | Mastigophorene A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.611380870588238 |
| Inchi | InChI=1S/C30H42O4/c1-17-15-19(29(7)13-9-11-27(29,3)4)23(31)25(33)21(17)22-18(2)16-20(24(32)26(22)34)30(8)14-10-12-28(30,5)6/h15-16,31-34H,9-14H2,1-8H3/t29-,30-/m1/s1 |
| Smiles | CC1=CC(=C(C(=C1C2=C(C(=C(C=C2C)[C@]3(CCCC3(C)C)C)O)O)O)O)[C@]4(CCCC4(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Philippinense (Plant) Rel Props:Source_db:cmaup_ingredients