CD 3254
PubChem CID: 44566110
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| Compound Synonyms | CD 3254, 196961-43-0, CD3254, (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6, 7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid, (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid, 3-[4-Hydroxy-3-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)phenyl]-2-propenoic acid, CD-3254, (E)-3-(4-hydroxy-3-(3,5,5,8,8-pentamethyl-6, 7-dihydronaphthalen-2-yl)phenyl)prop-2-enoic acid, CHEMBL491294, GTPL2810, SCHEMBL13343636, GLXC-04154, WHA96143, AKOS024457538, AKOS040741522, DA-62137, Q27075803, (E)-3-[4-hydroxy-3-(1,1,4,4,7-pentamethyltetralin-6-yl)phenyl]prop-2-enoic acid, (E)-3-(3-(1,2,3,4-Tetrahydro-1,1,4,4,6-pentamethylnaphthalen-7-yl)-4-hydroxyphenyl)acrylic Acid, 3-[4-Hydroxy-3-(5,6,7,8-tetrahtdro-3,5,5,8,8-pentamethyl-2-naphthalenyl)phenyl]-2-propenoic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C24H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYLLZSVPAUUSSB-VQHVLOKHSA-N |
| Fcsp3 | 0.375 |
| Rotatable Bond Count | 3.0 |
| Compound Name | CD 3254 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.204 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 364.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.41389588888889 |
| Inchi | InChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+ |
| Smiles | CC1=CC2=C(C=C1C3=C(C=CC(=C3)/C=C/C(=O)O)O)C(CCC2(C)C)(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Elodeoides (Plant) Rel Props:Source_db:cmaup_ingredients