Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 10Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 56135
- Core Entity Id
- 99146
- Source Entity Count
- 1
- Preferred Name
- 白药子
- Name En
- Pubchem Id
- 275182
- Smiles Canonical
- COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
- Molecular Formula
- C37H40N2O6
- Molecular Weight
- 608.7000
- Inchikey
- DFOCUWZXJBAUSQ-URLMMPGGSA-N
- Inchi
- InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.1000
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 72.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
白药子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YAO ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BAI YAO ZIOriental Stephania
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN054536
Itcmdb Generated
ITX-INGREDIENT-74F65D7EF572
Attributes
Merged source attributes and domain-specific metadata.
Smiles
c1(OC([H])([H])[H])c(OC([H])([H])[H])c2c([C@@]([H])(C([H])([H])c3c([H])c(Oc(c([H])c4[H])c([H])c([H])c4C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C5([H])[H])c(c5c([H])c6OC([H])([H])[H])c([H])c6O2
)c(O[H])c([H])c3[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c1[H]
Tcm Name
白药子
Tcm Name2
BAI YAO ZI
Mol2 Path
/TCM_database/2003_3d_all/863.mol2
Reference
1, 2, 4, 5, 660, 5501, 5508
Tcm Name En
Oriental Stephania
Molecular Formula
C37H40N2O6