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
- 13038
- Core Entity Id
- 17661
- Source Entity Count
- 1
- Preferred Name
- Broussonetine v
- Name En
- Pubchem Id
- 101096783
- Smiles Canonical
- C(CCC=CCCC1C(C(C(N1)CO)O)O)CCC(=O)CCCO
- Molecular Formula
- C18H33NO5
- Molecular Weight
- 343.4640
- Inchikey
- QBJZCPGUZSTYAG-BXAMOFRCSA-N
- Inchi
- InChI=1S/C18H33NO5/c20-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16(13-21)19-15/h3,5,15-21,23-24H,1-2,4,6-13H2/b5-3+/t15-,16-,17-,18+/m1/s1
- Isomeric Smiles
- C(CC/C=C/CC[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O)CCC(=O)CCCO
- Cas Id
- Ob Score
- Mol Logp
- 0.6694
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.2480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussonetine V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussonetine v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Broussonetine v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
broussonetine v
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018880
Npass
NPC188875
Tcmid
2644
Pub Chem
101096783
Tcmbank
TCMBANKIN049425
Etcm Ingredient
Broussonetine V
Itcmdb Generated
ITX-INGREDIENT-E833C1E1F52E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H33NO5/c20-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16(13-21)19-15/h3,5,15-21,23-24H,1-2,4,6-13H2/b5-3+/t15-,16-,17-,18+/m1/s1
Mol Wt
343.4640000000002
Smiles
C(CCC=CCCC1C(C(C(N1)CO)O)O)CCC(=O)CCCO
Mol Log P
0.6693999999999998
In Ch Ikey
QBJZCPGUZSTYAG-BXAMOFRCSA-N
Mol2 Path
/TCM_database/2007_3d_all/02644.mol2
Reference
3520
Num Hdonors
5
Drug Likeness
0.248
Num Hacceptors
6
Isomeric Smiles
C(CC/C=C/CC[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O)CCC(=O)CCCO
Canonical Smiles
C(CCC=CCCC1C(C(C(N1)CO)O)O)CCC(=O)CCCO
Molecular Weight
343.240
Molecular Weight
343.5 g/mol
Molecular Formula
C18H33NO5
Molecular Formula
C18H33NO5
Molecular Formula
C18H33NO5
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.781
Quantitative Estimate Of Drug Likeness（Qed）
0.297