6-[(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
PubChem CID: 21673119
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| Compound Synonyms | CHEMBL1240942 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 6-[(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C35H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLQNALFJVBGYOK-ACVGDBMHSA-N |
| Fcsp3 | 0.4571428571428571 |
| Logs | -2.456 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.28 |
| Compound Name | 6-[(E)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 558.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.803813487804879 |
| Inchi | InChI=1S/C35H42O6/c1-20(8-15-25-21(2)9-16-28-34(3,4)17-6-18-35(25,28)5)7-14-24-26(37)19-27-29(30(24)38)31(39)32(40)33(41-27)22-10-12-23(36)13-11-22/h7,10-13,19,25,28,36-38,40H,2,6,8-9,14-18H2,1,3-5H3/b20-7+/t25-,28-,35+/m0/s1 |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)/CC[C@H]4C(=C)CC[C@@H]5[C@@]4(CCCC5(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scopolia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all