Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13769
- Core Entity Id
- 18475
- Source Entity Count
- 1
- Preferred Name
- Carinatine
- Name En
- Pubchem Id
- 441591
- Smiles Canonical
- COC1=C(C=C2C3C(C(C=C4C3N(CC4)CC2=C1)CO)O)O
- Molecular Formula
- C17H21NO4
- Molecular Weight
- 303.3580
- Inchikey
- TZJUAPRPYXCUDU-GLZXHMCRSA-N
- Inchi
- InChI=1S/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/t11-,15+,16-,17-/m1/s1
- Isomeric Smiles
- COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9817
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Carinatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carinatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
carinatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,14R,15S,16S)-14-(hydroxymethyl)-5-methoxy-9-azatetracyclo(7.6.1.02,7.012,16)hexadeca-2,4,6,12-tetraene-4,15-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,14R,15S,16S)-14-(hydroxymethyl)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,15-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
64937-89-9
Role
alias
Source
HERB_v2
Preferred
No
Name
64937-89-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08523
Role
alias
Source
HERB_v2
Preferred
No
Name
C08523
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3418
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3418
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70282694
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70282694
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331600
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331600
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106066
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106066
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,14R,15S,16S)-14-(hydroxymethyl)-5-methoxy-9-azatetracyclo(7.6.1.02,7.012,16)hexadeca-2,4,6,12-tetraene-4,15-diol(1S,14R,15S,16S)-14-(hydroxymethyl)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,15-diol64937-89-9C08523CHEBI:3418DTXCID70282694DTXSID60331600Q27106066
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019742
Tcmid
3198
Pub Chem
441591
Tcmbank
TCMBANKIN021121
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H21NO4/c1-22-14-5-10-7-18-3-2-9-4-11(8-19)17(21)15(16(9)18)12(10)6-13(14)20/h4-6,11,15-17,19-21H,2-3,7-8H2,1H3/t11-,15+,16-,17-/m1/s1
Mol Wt
303.3579999999999
Smiles
COC1=C(C=C2C3C(C(C=C4C3N(CC4)CC2=C1)CO)O)O
Mol Log P
0.9816999999999996
In Ch Ikey
TZJUAPRPYXCUDU-GLZXHMCRSA-N
Num Hdonors
3
Drug Likeness
0.71
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)CO)O)O
Canonical Smiles
COC1=C(C=C2C3C(C(C=C4C3N(CC4)CC2=C1)CO)O)O
Herb Alias Names
64937-89-9DTXSID60331600(1S,14R,15S,16S)-14-(hydroxymethyl)-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,15-diolC08523(1S,14R,15S,16S)-14-(hydroxymethyl)-5-methoxy-9-azatetracyclo(7.6.1.02,7.012,16)hexadeca-2,4,6,12-tetraene-4,15-diolCHEBI:3418DTXCID70282694Q27106066
Molecular Weight
303.35 g/mol
Molecular Formula
C17H21NO4
Molecular Formula
C17H21NO4
Num Rotatable Bonds
2