Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 54559
- Core Entity Id
- 97570
- Source Entity Count
- 1
- Preferred Name
- l-bebeerine
- Name En
- Pubchem Id
- 253793
- Smiles Canonical
- COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CCN1C
- Molecular Formula
- C36H38N2O6
- Molecular Weight
- 594.7000
- Inchikey
- NGZXDRGWBULKFA-VSGBNLITSA-N
- Inchi
- InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.0000
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 83.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-Bebeerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-Bebeerine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
锡生藤;锦熟黄杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHENG TENG;JIN SHU HUANG YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Cissampelos;European Boxwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-curine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
锡生藤;锦熟黄杨XI SHENG TENG;JIN SHU HUANG YANGCommon Cissampelos;European Boxwood1-curine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032795
Tcmbank
TCMBANKIN052394TCMBANKIN061348
Etcm Ingredient
L-Bebeerine
Itcmdb Generated
ITX-INGREDIENT-2B9A82AB68AEITX-INGREDIENT-F6626B53C1F5
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OCc12c([C@@]([H])(C([H])([H])c3c([H])c(Oc(c(OC([H])([H])[H])c4[H])c([H])c(c4C([H])([H])C([H])([H])N5C([H])([H])[H])[C@@]5([H])C([H])([H])c(c([H])c([H])c6O7)c([H])c6[H])c(O[H])c([H])c3[H])N(C([H])([H])[H
])C([H])([H])C1([H])[H])c7c(O[H])c(OC([H])([H])[H])c2[H]
Tcm Name
锡生藤;锦熟黄杨
Tcm Name2
XI SHENG TENG;JIN SHU HUANG YANG
Mol2 Path
/TCM_database/2003_3d_all/820.mol2
Reference
6, 661
Tcm Name En
Common Cissampelos;European Boxwood
Molecular Weight
594.270
Molecular Weight
594.7 g/mol
Molecular Formula
C36H38N2O6
Molecular Formula
C36H38N2O6
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.270