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
- 13039
- Core Entity Id
- 17662
- Source Entity Count
- 1
- Preferred Name
- Broussonetine w
- Name En
- Pubchem Id
- 10881920
- Smiles Canonical
- C1CC=C(C(=O)C1)CCCCCCCC2C(C(C(N2)CO)O)O
- Molecular Formula
- C18H31NO4
- Molecular Weight
- 325.4490
- Inchikey
- GIIZXIOPWPQLLJ-JOCBIADPSA-N
- Inchi
- InChI=1S/C18H31NO4/c20-12-15-18(23)17(22)14(19-15)10-5-3-1-2-4-8-13-9-6-7-11-16(13)21/h9,14-15,17-20,22-23H,1-8,10-12H2/t14-,15-,17-,18-/m1/s1
- Isomeric Smiles
- C1CC=C(C(=O)C1)CCCCCCC[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4510
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussonetine W
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussonetine w
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Broussonetine w
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
broussonetine w
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018881
Tcmid
2645
Pub Chem
10881920
Tcmbank
TCMBANKIN050252
Etcm Ingredient
Broussonetine W
Itcmdb Generated
ITX-INGREDIENT-F21A82EE6B1A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H31NO4/c20-12-15-18(23)17(22)14(19-15)10-5-3-1-2-4-8-13-9-6-7-11-16(13)21/h9,14-15,17-20,22-23H,1-8,10-12H2/t14-,15-,17-,18-/m1/s1
Mol Wt
325.449
Smiles
C1CC=C(C(=O)C1)CCCCCCCC2C(C(C(N2)CO)O)O
Mol Log P
1.451
In Ch Ikey
GIIZXIOPWPQLLJ-JOCBIADPSA-N
Mol2 Path
/TCM_database/2007_3d_all/02645.mol2
Reference
4146
Num Hdonors
4
Drug Likeness
0.482
Num Hacceptors
5
Isomeric Smiles
C1CC=C(C(=O)C1)CCCCCCC[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O
Canonical Smiles
C1CC=C(C(=O)C1)CCCCCCCC2C(C(C(N2)CO)O)O
Molecular Weight
325.230
Molecular Formula
C18H31NO4
Molecular Formula
C18H31NO4
Molecular Formula
C18H31NO4
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.640
Quantitative Estimate Of Drug Likeness（Qed）
0.379