ITCMDBv1
IngredientID 6772

5alpha,6beta,7beta,8alpha-tetrahydroxy-2-[2-(4'-methoxy-phenyl)ethyl]-5,6,7,8-tetrahydrochromone

C18H20O7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6772
Core Entity Id
10706
Source Entity Count
1
Preferred Name
5alpha,6beta,7beta,8alpha-tetrahydroxy-2-[2-(4'-methoxy-phenyl)ethyl]-5,6,7,8-tetrahydrochromone
Name En
Pubchem Id
21636050
Smiles Canonical
COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O
Molecular Formula
C18H20O7
Molecular Weight
348.3510
Inchikey
NRDKOXSXHXTKHR-VVLHAWIVSA-N
Inchi
InChI=1S/C18H20O7/c1-24-10-5-2-9(3-6-10)4-7-11-8-12(19)13-14(20)15(21)16(22)17(23)18(13)25-11/h2-3,5-6,8,14-17,20-23H,4,7H2,1H3/t14-,15+,16-,17+/m0/s1
Isomeric Smiles
COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)O
Cas Id
Ob Score
Mol Logp
0.2358
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.6240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
5alpha,6beta,7beta,8alpha-tetrahydroxy-2-[2-(4'-methoxy-phenyl)ethyl]-5,6,7,8-tetrahydrochromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5alpha,6beta,7beta,8alpha-tetrahydroxy-2-[2-(4'-methoxy-phenyl)ethyl]-5,6,7,8-tetrahydrochromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-[2-(4-methoxyphenyl)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-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
104901-10-2
Role
alias
Source
HERB_v2
Preferred
No
Name
104901-10-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Methoxyisoagarotetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Methoxyisoagarotetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0890542
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0890542
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11965
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11965
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C18H20O7/c1-24-10-5-2-9(3-6-10)4-7-11-8-12(19)13-14(20)15(21)16(22)17(23)18(13)25-11/h2-3,5-6,8,14-17,20-23H,4,7H2,1H3/t14-,15+,16-,17+/m0/s1
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C18H20O7/c1-24-10-5-2-9(3-6-10)4-7-11-8-12(19)13-14(20)15(21)16(22)17(23)18(13)25-11/h2-3,5-6,8,14-17,20-23H,4,7H2,1H3/t14-,15+,16-,17+/m0/s1
Role
alias
Source
itcmdb_public
Preferred
No
Name
NRDKOXSXHXTKHR-VVLHAWIVSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
NRDKOXSXHXTKHR-VVLHAWIVSA-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one104901-10-24'-MethoxyisoagarotetrolCS-0890542HY-N11965InChI=1/C18H20O7/c1-24-10-5-2-9(3-6-10)4-7-11-8-12(19)13-14(20)15(21)16(22)17(23)18(13)25-11/h2-3,5-6,8,14-17,20-23H,4,7H2,1H3/t14-,15+,16-,17+/m0/s1NRDKOXSXHXTKHR-VVLHAWIVSA-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011383
Tcmid
2111532039
Sym Map
SMIT17912
Pub Chem
21636050

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H20O7/c1-24-10-5-2-9(3-6-10)4-7-11-8-12(19)13-14(20)15(21)16(22)17(23)18(13)25-11/h2-3,5-6,8,14-17,20-23H,4,7H2,1H3/t14-,15+,16-,17+/m0/s1
Mol Wt
348.351
Mol Log P
0.2357999999999998
In Ch Ikey
NRDKOXSXHXTKHR-VVLHAWIVSA-N
Num Hdonors
4
Drug Likeness
0.624
Num Hacceptors
7
Isomeric Smiles
COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@@H]([C@H]([C@@H]([C@H]3O)O)O)O
Canonical Smiles
COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C(C(C(C3O)O)O)O
Herb Alias Names
4'-Methoxyisoagarotetrol104901-10-2NRDKOXSXHXTKHR-VVLHAWIVSA-HY-N11965CS-0890542(5S,6R,7S,8R)-5,6,7,8-tetrahydroxy-2-[2-(4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-oneInChI=1/C18H20O7/c1-24-10-5-2-9(3-6-10)4-7-11-8-12(19)13-14(20)15(21)16(22)17(23)18(13)25-11/h2-3,5-6,8,14-17,20-23H,4,7H2,1H3/t14-,15+,16-,17+/m0/s1
Molecular Formula
C18H20O7
Num Rotatable Bonds
4