ITCMDBv1
IngredientID 7347

6,7-dihydroxy-1-methyl-n-(6'-fructopyranosyl)-1,2,3,4-tetrahydroisoquinoline

C16H23NO7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7347
Core Entity Id
11348
Source Entity Count
1
Preferred Name
6,7-dihydroxy-1-methyl-n-(6'-fructopyranosyl)-1,2,3,4-tetrahydroisoquinoline
Name En
Pubchem Id
6325093
Smiles Canonical
CC1C2=CC(=C(C=C2CCN1C3(C(C(C(CO3)O)O)O)CO)O)O
Molecular Formula
C16H23NO7
Molecular Weight
341.3600
Inchikey
LBVWWSOSCKMNMX-NXPHAWEXSA-N
Inchi
InChI=1S/C16H23NO7/c1-8-10-5-12(20)11(19)4-9(10)2-3-17(8)16(7-18)15(23)14(22)13(21)6-24-16/h4-5,8,13-15,18-23H,2-3,6-7H2,1H3/t8-,13+,14+,15-,16+/m0/s1
Isomeric Smiles
C[C@H]1C2=CC(=C(C=C2CCN1[C@]3([C@H]([C@@H]([C@@H](CO3)O)O)O)CO)O)O
Cas Id
Ob Score
Mol Logp
-1.1816
Num H Donors
6
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.3700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
6,7-dihydroxy-1-methyl-n-(6'-fructopyranosyl)-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,7-dihydroxy-1-methyl-n-(6'-fructopyranosyl)-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-dihydroxy-1-methyl-n-(6'-fructopyranosyl)-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3S,4R,5R)-2-[(1S)-6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4R,5R)-2-[(1S)-6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229026
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229026
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3S,4R,5R)-2-[(1S)-6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triolCHEBI:229026

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012063
Npass
NPC171001
Tcmid
6032
Pub Chem
6325093
Tcmbank
TCMBANKIN022173

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H23NO7/c1-8-10-5-12(20)11(19)4-9(10)2-3-17(8)16(7-18)15(23)14(22)13(21)6-24-16/h4-5,8,13-15,18-23H,2-3,6-7H2,1H3/t8-,13+,14+,15-,16+/m0/s1
Mol Wt
341.36
Smiles
CC1C2=CC(=C(C=C2CCN1C3(C(C(C(CO3)O)O)O)CO)O)O
Mol Log P
-1.181600000000001
In Ch Ikey
LBVWWSOSCKMNMX-NXPHAWEXSA-N
Num Hdonors
6
Drug Likeness
0.37
Num Hacceptors
8
Isomeric Smiles
C[C@H]1C2=CC(=C(C=C2CCN1[C@]3([C@H]([C@@H]([C@@H](CO3)O)O)O)CO)O)O
Canonical Smiles
CC1C2=CC(=C(C=C2CCN1C3(C(C(C(CO3)O)O)O)CO)O)O
Herb Alias Names
CHEBI:229026(2R,3S,4R,5R)-2-[(1S)-6,7-dihydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(hydroxymethyl)oxane-3,4,5-triol
Molecular Formula
C16H23NO7
Molecular Formula
C16H23NO7
Num Rotatable Bonds
2