ITCMDBv1
IngredientID 6771

5alpha,6beta,7alpha,8beta-tetrahydroxy-2-[2-(2'-hydroxy-phenyl)ethyl]-5,6,7,8-tetrahydrochromone

C17H18O7

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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6771
Core Entity Id
10705
Source Entity Count
1
Preferred Name
5alpha,6beta,7alpha,8beta-tetrahydroxy-2-[2-(2'-hydroxy-phenyl)ethyl]-5,6,7,8-tetrahydrochromone
Name En
Pubchem Id
21636051
Smiles Canonical
C1=CC=C(C(=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O)O
Molecular Formula
C17H18O7
Molecular Weight
334.3240
Inchikey
MRBLWULZJXWLNX-XUWVNRHRSA-N
Inchi
InChI=1S/C17H18O7/c18-10-4-2-1-3-8(10)5-6-9-7-11(19)12-13(20)14(21)15(22)16(23)17(12)24-9/h1-4,7,13-16,18,20-23H,5-6H2/t13-,14+,15-,16+/m0/s1
Isomeric Smiles
C1=CC=C(C(=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.0672
Num H Donors
5
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.5310
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
5alpha,6beta,7alpha,8beta-tetrahydroxy-2-[2-(2'-hydroxy-phenyl)ethyl]-5,6,7,8-tetrahydrochromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5alpha,6beta,7alpha,8beta-tetrahydroxy-2-[2-(2'-hydroxy-phenyl)ethyl]-5,6,7,8-tetrahydrochromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-[2-(2-hydroxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-[2-(2-hydroxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
104926-77-4
Role
alias
Source
HERB_v2
Preferred
No
Name
104926-77-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-Hydroxylisoagarotetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-Hydroxylisoagarotetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0890560
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0890560
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11967
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11967
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H18O7/c18-10-4-2-1-3-8(10)5-6-9-7-11(19)12-13(20)14(21)15(22)16(23)17(12)24-9/h1-4,7,13-16,18,20-23H,5-6H2/t13-,14+,15-,16+/m0/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H18O7/c18-10-4-2-1-3-8(10)5-6-9-7-11(19)12-13(20)14(21)15(22)16(23)17(12)24-9/h1-4,7,13-16,18,20-23H,5-6H2/t13-,14+,15-,16+/m0/s1
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-[2-(2-hydroxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one104926-77-42'-HydroxylisoagarotetrolCS-0890560HY-N11967InChI=1/C17H18O7/c18-10-4-2-1-3-8(10)5-6-9-7-11(19)12-13(20)14(21)15(22)16(23)17(12)24-9/h1-4,7,13-16,18,20-23H,5-6H2/t13-,14+,15-,16+/m0/s1

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011377
Tcmid
21105
Sym Map
SMIT17908
Pub Chem
21636051

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C17H18O7/c18-10-4-2-1-3-8(10)5-6-9-7-11(19)12-13(20)14(21)15(22)16(23)17(12)24-9/h1-4,7,13-16,18,20-23H,5-6H2/t13-,14+,15-,16+/m0/s1
Mol Wt
334.324
Mol Log P
-0.06720000000000087
In Ch Ikey
MRBLWULZJXWLNX-XUWVNRHRSA-N
Num Hdonors
5
Drug Likeness
0.531
Num Hacceptors
7
Isomeric Smiles
C1=CC=C(C(=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)O)O
Canonical Smiles
C1=CC=C(C(=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O)O
Herb Alias Names
2'-Hydroxylisoagarotetrol104926-77-4HY-N11967CS-0890560(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-[2-(2-hydroxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-oneInChI=1/C17H18O7/c18-10-4-2-1-3-8(10)5-6-9-7-11(19)12-13(20)14(21)15(22)16(23)17(12)24-9/h1-4,7,13-16,18,20-23H,5-6H2/t13-,14+,15-,16+/m0/s1
Molecular Formula
C17H18O7
Num Rotatable Bonds
3