Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13040
- Core Entity Id
- 17663
- Source Entity Count
- 1
- Preferred Name
- Broussonetine x
- Name En
- Pubchem Id
- 11005430
- Smiles Canonical
- C1CC=C(C(=O)C1)CCCCCCCC2C(C(C(N2)CO)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C24H41NO9
- Molecular Weight
- 487.5900
- Inchikey
- XZKKUHFZPYQKNG-QZLVBEGRSA-N
- Inchi
- InChI=1S/C24H41NO9/c26-12-16-19(29)23(34-24-22(32)21(31)20(30)18(13-27)33-24)15(25-16)10-5-3-1-2-4-8-14-9-6-7-11-17(14)28/h9,15-16,18-27,29-32H,1-8,10-13H2/t15-,16-,18-,19+,20-,21+,22-,23-,24+/m1/s1
- Isomeric Smiles
- C1CC=C(C(=O)C1)CCCCCCC[C@@H]2[C@H]([C@H]([C@H](N2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7248
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussonetine X
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussonetine X
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Broussonetine x
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Broussonetine x
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
HBIN018882
Tcmid
2646
Pub Chem
11005430
Tcmbank
TCMBANKIN040766
Etcm Ingredient
Broussonetine X
Itcmdb Generated
ITX-INGREDIENT-21DA33181CA2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H41NO9/c26-12-16-19(29)23(34-24-22(32)21(31)20(30)18(13-27)33-24)15(25-16)10-5-3-1-2-4-8-14-9-6-7-11-17(14)28/h9,15-16,18-27,29-32H,1-8,10-13H2/t15-,16-,18-,19+,20-,21+,22-,23-,24+/m1/s1
Mol Wt
487.5900000000001
Mol Log P
-0.7247999999999974
In Ch Ikey
XZKKUHFZPYQKNG-QZLVBEGRSA-N
Tcm Name
小构树
Tcm Name2
XIAO GOU SHU
Mol2 Path
/TCM_database/2007_3d_all/02646.mol2
Reference
4146
Num Hdonors
7
Tcm Name En
Kazinoki Papermulberry
Drug Likeness
0.174
Num Hacceptors
10
Isomeric Smiles
C1CC=C(C(=O)C1)CCCCCCC[C@@H]2[C@H]([C@H]([C@H](N2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1CC=C(C(=O)C1)CCCCCCCC2C(C(C(N2)CO)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
487.280
Molecular Formula
C24H41NO9
Molecular Formula
C24H41NO9
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.075
Quantitative Estimate Of Drug Likeness（Qed）
0.136