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
- 13036
- Core Entity Id
- 17659
- Source Entity Count
- 1
- Preferred Name
- Broussonetine u
- Name En
- Pubchem Id
- 101012236
- Smiles Canonical
- C(CCCCC(=O)CCCCO)CCCC1=NC(C(C1O)O)CO
- Molecular Formula
- C18H33NO5
- Molecular Weight
- 343.4640
- Inchikey
- PRALTWWUFVAKLH-KZNAEPCWSA-N
- Inchi
- InChI=1S/C18H33NO5/c20-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16(13-21)19-15/h16-18,20-21,23-24H,1-13H2/t16-,17-,18-/m1/s1
- Isomeric Smiles
- C(CCCCC(=O)CCCCO)CCCC1=N[C@@H]([C@H]([C@@H]1O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.3762
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussonetine U
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussonetine u
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Broussonetine u
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
broussonetine u
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018878
Npass
NPC133499
Tcmid
2642
Pub Chem
101012236
Tcmbank
TCMBANKIN049231
Etcm Ingredient
Broussonetine U
Itcmdb Generated
ITX-INGREDIENT-8A246C489B24
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H33NO5/c20-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16(13-21)19-15/h16-18,20-21,23-24H,1-13H2/t16-,17-,18-/m1/s1
Mol Wt
343.464
Smiles
C(CCCCC(=O)CCCCO)CCCC1=NC(C(C1O)O)CO
Mol Log P
1.3762
In Ch Ikey
PRALTWWUFVAKLH-KZNAEPCWSA-N
Mol2 Path
/TCM_database/2007_3d_all/02642.mol2
Reference
3520
Num Hdonors
4
Drug Likeness
0.356
Num Hacceptors
6
Isomeric Smiles
C(CCCCC(=O)CCCCO)CCCC1=N[C@@H]([C@H]([C@@H]1O)O)CO
Canonical Smiles
C(CCCCC(=O)CCCCO)CCCC1=NC(C(C1O)O)CO
Molecular Weight
343.240
Molecular Weight
343.5 g/mol
Molecular Formula
C18H33NO5
Molecular Formula
C18H33NO5
Molecular Formula
C18H33NO5
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.275
Quantitative Estimate Of Drug Likeness（Qed）
0.416