IngredientID 7344
6,7-dihydroxy-1,1-dimethyl-n-(6'-fructopyra-nosyl)-1,2,3,4-tetrahydroisoquinoline
C17H25NO7
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7344
- Core Entity Id
- 11344
- Source Entity Count
- 1
- Preferred Name
- 6,7-dihydroxy-1,1-dimethyl-n-(6'-fructopyra-nosyl)-1,2,3,4-tetrahydroisoquinoline
- Name En
- Pubchem Id
- 21579126
- Smiles Canonical
- CC1(C2=CC(=C(C=C2CCN1CC3(C(C(C(CO3)O)O)O)O)O)O)C
- Molecular Formula
- C17H25NO7
- Molecular Weight
- 355.3870
- Inchikey
- QCRRQAUQXBDWDH-PNBKFKSVSA-N
- Inchi
- InChI=1S/C17H25NO7/c1-16(2)10-6-12(20)11(19)5-9(10)3-4-18(16)8-17(24)15(23)14(22)13(21)7-25-17/h5-6,13-15,19-24H,3-4,7-8H2,1-2H3/t13-,14-,15+,17-/m1/s1
- Isomeric Smiles
- CC1(C2=CC(=C(C=C2CCN1C[C@@]3([C@H]([C@@H]([C@@H](CO3)O)O)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -1.0075
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,7-dihydroxy-1,1-dimethyl-n-(6'-fructopyra-nosyl)-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-dihydroxy-1,1-dimethyl-n-(6'-fructopyra-nosyl)-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,7-dihydroxy-1,1-dimethyl-n-(6'-fructopyra-nosyl)-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012060
Tcmid
5853
Pub Chem
21579126
Tcmbank
TCMBANKIN005752
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H25NO7/c1-16(2)10-6-12(20)11(19)5-9(10)3-4-18(16)8-17(24)15(23)14(22)13(21)7-25-17/h5-6,13-15,19-24H,3-4,7-8H2,1-2H3/t13-,14-,15+,17-/m1/s1
Mol Wt
355.387
Smiles
CC1(C2=CC(=C(C=C2CCN1CC3(C(C(C(CO3)O)O)O)O)O)O)C
Mol Log P
-1.0075
In Ch Ikey
QCRRQAUQXBDWDH-PNBKFKSVSA-N
Num Hdonors
6
Drug Likeness
0.372
Num Hacceptors
8
Isomeric Smiles
CC1(C2=CC(=C(C=C2CCN1C[C@@]3([C@H]([C@@H]([C@@H](CO3)O)O)O)O)O)O)C
Canonical Smiles
CC1(C2=CC(=C(C=C2CCN1CC3(C(C(C(CO3)O)O)O)O)O)O)C
Molecular Formula
C17H25NO7
Molecular Formula
C17H25NO7
Num Rotatable Bonds
2