Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36413
- Core Entity Id
- 43667
- Source Entity Count
- 1
- Preferred Name
- Vibsanin e
- Name En
- Pubchem Id
- 21582659
- Smiles Canonical
- CC(=CC(=O)OC=CC1C(C(=O)C2COC(C3C2CC1(CC3)C)(C)C)CC(=O)C)C
- Molecular Formula
- C25H36O5
- Molecular Weight
- 416.5580
- Inchikey
- FXXKPLFBIHAEOU-YFIARNFSSA-N
- Inchi
- InChI=1S/C25H36O5/c1-15(2)11-22(27)29-10-8-21-17(12-16(3)26)23(28)19-14-30-24(4,5)20-7-9-25(21,6)13-18(19)20/h8,10-11,17-21H,7,9,12-14H2,1-6H3/b10-8+/t17-,18+,19+,20+,21-,25-/m0/s1
- Isomeric Smiles
- CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)[C@@H]2COC([C@H]3[C@@H]2C[C@@]1(CC3)C)(C)C)CC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6513
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vibsanin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vibsanin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vibsanin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
香气荚蒾*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG QI JIA MI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Viburnum*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
[(E)-2-[(1S,4R,8S,10S,11S,13S)-1,5,5-Trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(E)-2-[(1S,4R,8S,10S,11S,13S)-1,5,5-Trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香气荚蒾*XIANG QI JIA MISweet Viburnum*[(E)-2-[(1S,4R,8S,10S,11S,13S)-1,5,5-Trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047883
Npass
NPC33186
Tcmid
22428
Pub Chem
21582659
Tcmbank
TCMBANKIN045534
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H36O5/c1-15(2)11-22(27)29-10-8-21-17(12-16(3)26)23(28)19-14-30-24(4,5)20-7-9-25(21,6)13-18(19)20/h8,10-11,17-21H,7,9,12-14H2,1-6H3/b10-8+/t17-,18+,19+,20+,21-,25-/m0/s1
Mol Wt
416.5580000000003
Mol Log P
4.651300000000004
In Ch Ikey
FXXKPLFBIHAEOU-YFIARNFSSA-N
Tcm Name
香气荚蒾*
Tcm Name2
XIANG QI JIA MI
Mol2 Path
/TCM_database/2007_3d_all/22444.mol2
Reference
4168, 4638
Num Hdonors
0
Tcm Name En
Sweet Viburnum*
Drug Likeness
0.371
Num Hacceptors
5
Isomeric Smiles
CC(=CC(=O)O/C=C/[C@H]1[C@@H](C(=O)[C@@H]2COC([C@H]3[C@@H]2C[C@@]1(CC3)C)(C)C)CC(=O)C)C
Canonical Smiles
CC(=CC(=O)OC=CC1C(C(=O)C2COC(C3C2CC1(CC3)C)(C)C)CC(=O)C)C
Herb Alias Names
[(E)-2-[(1S,4R,8S,10S,11S,13S)-1,5,5-Trimethyl-9-oxo-10-(2-oxopropyl)-6-oxatricyclo[6.3.2.04,13]tridecan-11-yl]ethenyl] 3-methylbut-2-enoate
Molecular Weight
416.5 g/mol
Molecular Formula
C25H36O5
Num Rotatable Bonds
5