Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13030
- Core Entity Id
- 17652
- Source Entity Count
- 1
- Preferred Name
- Broussonetine j1
- Name En
- Pubchem Id
- 11729113
- Smiles Canonical
- CC(=O)N1C(C(C(C1CO)O)O)CCCCCCC(C(C2CCCCN2)O)O
- Molecular Formula
- C20H38N2O6
- Molecular Weight
- 402.5320
- Inchikey
- QDFQIFQCFMZYDE-VLPZOFFVSA-N
- Inchi
- InChI=1S/C20H38N2O6/c1-13(24)22-15(19(27)20(28)16(22)12-23)9-4-2-3-5-10-17(25)18(26)14-8-6-7-11-21-14/h14-21,23,25-28H,2-12H2,1H3/t14-,15-,16-,17+,18+,19-,20-/m1/s1
- Isomeric Smiles
- CC(=O)N1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CCCCCC[C@@H]([C@H]([C@H]2CCCCN2)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4957
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussonetine J1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussonetine J1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Broussonetine j1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Broussonetine j1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
小构树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO GOU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kazinoki Papermulberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小构树XIAO GOU SHUKazinoki Papermulberry
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018872
Tcmid
2636
Pub Chem
11729113
Tcmbank
TCMBANKIN043745
Etcm Ingredient
Broussonetine J1
Itcmdb Generated
ITX-INGREDIENT-6C961FA682DB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H38N2O6/c1-13(24)22-15(19(27)20(28)16(22)12-23)9-4-2-3-5-10-17(25)18(26)14-8-6-7-11-21-14/h14-21,23,25-28H,2-12H2,1H3/t14-,15-,16-,17+,18+,19-,20-/m1/s1
Mol Wt
402.5320000000002
Mol Log P
-0.4956999999999981
In Ch Ikey
QDFQIFQCFMZYDE-VLPZOFFVSA-N
Tcm Name
小构树
Tcm Name2
XIAO GOU SHU
Mol2 Path
/TCM_database/2007_3d_all/02636.mol2
Reference
4146
Num Hdonors
6
Tcm Name En
Kazinoki Papermulberry
Drug Likeness
0.272
Num Hacceptors
7
Isomeric Smiles
CC(=O)N1[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)CCCCCC[C@@H]([C@H]([C@H]2CCCCN2)O)O
Canonical Smiles
CC(=O)N1C(C(C(C1CO)O)O)CCCCCCC(C(C2CCCCN2)O)O
Molecular Weight
402.270
Molecular Formula
C20H38N2O6
Molecular Formula
C20H38N2O6
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.272