Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22807
- Core Entity Id
- 28535
- Source Entity Count
- 1
- Preferred Name
- Isoochotensine
- Name En
- Pubchem Id
- 101710083
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C13CC4=CC5=C(C=C4C3=C)OCO5)OC)O
- Molecular Formula
- C21H21NO4
- Molecular Weight
- 351.4020
- Inchikey
- RARMOIOEHIFDER-NRFANRHFSA-N
- Inchi
- InChI=1S/C21H21NO4/c1-12-15-8-20-19(25-11-26-20)7-14(15)10-21(12)16-9-18(24-3)17(23)6-13(16)4-5-22(21)2/h6-9,23H,1,4-5,10-11H2,2-3H3/t21-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2[C@@]13CC4=CC5=C(C=C4C3=C)OCO5)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0822
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoochotensine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoochotensine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoochotensine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄紫堇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG ZI JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ochotsk Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄紫堇HUANG ZI JINOchotsk Corydalis
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030993
Npass
NPC306471
Tcmid
11568
Pub Chem
101710083
Tcmbank
TCMBANKIN049056
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H21NO4/c1-12-15-8-20-19(25-11-26-20)7-14(15)10-21(12)16-9-18(24-3)17(23)6-13(16)4-5-22(21)2/h6-9,23H,1,4-5,10-11H2,2-3H3/t21-/m0/s1
Mol Wt
351.4020000000001
Mol Log P
3.082200000000002
In Ch Ikey
RARMOIOEHIFDER-NRFANRHFSA-N
Tcm Name
黄紫堇
Tcm Name2
HUANG ZI JIN
Mol2 Path
/TCM_database/2007_3d_all/11571.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Ochotsk Corydalis
Drug Likeness
0.856
Num Hacceptors
5
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@@]13CC4=CC5=C(C=C4C3=C)OCO5)OC)O
Canonical Smiles
CN1CCC2=CC(=C(C=C2C13CC4=CC5=C(C=C4C3=C)OCO5)OC)O
Molecular Weight
351.4 g/mol
Molecular Formula
C21H21NO4
Num Rotatable Bonds
1