ITCMDBv1
IngredientID 7343

6,7-dihydroxy-1,1-dimethyl-n-(2'-glyceryl)-1,2,3,4-tetrahydroisoquinoline

C14H21NO4

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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
7343
Core Entity Id
11343
Source Entity Count
1
Preferred Name
6,7-dihydroxy-1,1-dimethyl-n-(2'-glyceryl)-1,2,3,4-tetrahydroisoquinoline
Name En
Pubchem Id
5316770
Smiles Canonical
CC1(C2=CC(=C(C=C2CCN1C(CO)CO)O)O)C
Molecular Formula
C14H21NO4
Molecular Weight
267.3250
Inchikey
LDGAGXLAAMIOGV-UHFFFAOYSA-N
Inchi
InChI=1S/C14H21NO4/c1-14(2)11-6-13(19)12(18)5-9(11)3-4-15(14)10(7-16)8-17/h5-6,10,16-19H,3-4,7-8H2,1-2H3
Isomeric Smiles
CC1(C2=CC(=C(C=C2CCN1C(CO)CO)O)O)C
Cas Id
Ob Score
Mol Logp
0.5442
Num H Donors
4
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.6010
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-(2'-glyceryl)-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-dihydroxy-1,1-dimethyl-n-(2'-glyceryl)-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,7-dihydroxy-1,1-dimethyl-n-(2'-glyceryl)-1,2,3,4-tetrahydroisoquinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012059
Npass
NPC128848
Tcmid
5854
Pub Chem
5316770
Tcmbank
TCMBANKIN002235

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C14H21NO4/c1-14(2)11-6-13(19)12(18)5-9(11)3-4-15(14)10(7-16)8-17/h5-6,10,16-19H,3-4,7-8H2,1-2H3
Mol Wt
267.325
Smiles
CC1(C2=CC(=C(C=C2CCN1C(CO)CO)O)O)C
Mol Log P
0.5441999999999997
In Ch Ikey
LDGAGXLAAMIOGV-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.601
Num Hacceptors
5
Isomeric Smiles
CC1(C2=CC(=C(C=C2CCN1C(CO)CO)O)O)C
Canonical Smiles
CC1(C2=CC(=C(C=C2CCN1C(CO)CO)O)O)C
Molecular Formula
C14H21NO4
Molecular Formula
C14H21NO4
Num Rotatable Bonds
3