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
- 31093
- Core Entity Id
- 37746
- Source Entity Count
- 1
- Preferred Name
- Punjabine
- Name En
- Pubchem Id
- 101428301
- Smiles Canonical
- CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)O)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC
- Molecular Formula
- C35H32N2O7
- Molecular Weight
- 592.6480
- Inchikey
- WUUQNVFSQHFGSF-SANMLTNESA-N
- Inchi
- InChI=1S/C35H32N2O7/c1-36-12-11-23-17-31(41-3)33-34(44-30-18-25-22(16-29(30)43-33)10-13-37(2)35(25)40)32(23)26(36)14-20-4-7-24(8-5-20)42-28-15-21(19-38)6-9-27(28)39/h4-9,15-19,26,39H,10-14H2,1-3H3/t26-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)O)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.3034
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Punjabine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Punjabine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Punjabine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
枸杞小檗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU QI XIAO BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medlar Barberry*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枸杞小檗GOU QI XIAO BOMedlar Barberry*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041299
Npass
NPC212852
Tcmid
18193
Pub Chem
101428301
Tcmbank
TCMBANKIN047844
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H32N2O7/c1-36-12-11-23-17-31(41-3)33-34(44-30-18-25-22(16-29(30)43-33)10-13-37(2)35(25)40)32(23)26(36)14-20-4-7-24(8-5-20)42-28-15-21(19-38)6-9-27(28)39/h4-9,15-19,26,39H,10-14H2,1-3H3/t26-/m0/s1
Mol Wt
592.6480000000003
Mol Log P
6.303400000000007
In Ch Ikey
WUUQNVFSQHFGSF-SANMLTNESA-N
Tcm Name
枸杞小檗
Tcm Name2
GOU QI XIAO BO
Mol2 Path
/TCM_database/2007_3d_all/18207.mol2
Reference
3576
Num Hdonors
1
Tcm Name En
Medlar Barberry*
Drug Likeness
0.229
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C(=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)O)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC
Canonical Smiles
CN1CCC2=CC(=C3C(=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C=O)O)OC6=C(O3)C=C7CCN(C(=O)C7=C6)C)OC
Molecular Weight
592.6 g/mol
Molecular Formula
C35H32N2O7
Num Rotatable Bonds
6