Hypercalin B
PubChem CID: 5281562
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| Compound Synonyms | Hypercalin B, 125583-45-1, (6E)-5-hydroxy-4-[[(1R,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione, DTXSID80415133, C09941, (6E)-5-hydroxy-4-[[(1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl]methyl]-6-[hydroxy(phenyl)methylene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione, AC1NQYMS, (6E)-5-hydroxy-4-(((1R,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl)methyl)-6-(hydroxy(phenyl)methylidene)-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione, (6E)-5-hydroxy-4-(((1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl)methyl)-6-(hydroxy(phenyl)methylene)-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione, CHEBI:5833, DTXCID00365984, CHEBI:229919, (6e)-5-hydroxy-4-{[(1r,2s,5s)-2-hydroxy-5-isopropenyl-2-methylcyclopentyl]methyl}-6-[hydroxy(phenyl)methylene]-2,2-bis(3-methyl-2-buten-1-yl)-4-cyclohexene-1,3-dione, 2-benzoyl-3,5-dihydroxy-4-[[(1R,2S,5S)-2-hydroxy-5-isopropenyl-2-methyl-cyclopentyl]methyl]-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (6E)-5-hydroxy-4-[[(1R,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-6-[hydroxy(phenyl)methylidene]-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C33H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMVYTWVWYJLUHK-LHHMKPCHSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.708 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.908 |
| Compound Name | Hypercalin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.401244905263159 |
| Inchi | InChI=1S/C33H42O5/c1-20(2)13-17-33(18-14-21(3)4)30(36)25(19-26-24(22(5)6)15-16-32(26,7)38)29(35)27(31(33)37)28(34)23-11-9-8-10-12-23/h8-14,24,26,34-35,38H,5,15-19H2,1-4,6-7H3/b28-27+/t24-,26-,32+/m1/s1 |
| Smiles | CC(=CCC1(C(=O)C(=C(/C(=C(/C2=CC=CC=C2)\O)/C1=O)O)C[C@@H]3[C@H](CC[C@]3(C)O)C(=C)C)CC=C(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients