Sinensol C
PubChem CID: 10549832
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| Compound Synonyms | sinensol C, 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol, 1-((4-hydroxyphenyl)methyl)-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol, CHEMBL471269, 312583-48-5 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(4-hydroxyphenyl)methyl]-4-methoxy-8-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,7-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C27H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVEKHSLQCDXEMG-UHFFFAOYSA-N |
| Fcsp3 | 0.2592592592592592 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Sinensol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 416.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.680082819354839 |
| Inchi | InChI=1S/C27H28O4/c1-16(2)4-9-20-19-10-11-22-23(14-17-5-7-18(28)8-6-17)25(30)15-26(31-3)27(22)21(19)12-13-24(20)29/h4-8,12-13,15,28-30H,9-11,14H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1CCC3=C(C(=CC(=C32)OC)O)CC4=CC=C(C=C4)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients