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
- 36412
- Core Entity Id
- 43666
- Source Entity Count
- 1
- Preferred Name
- Vibsanin c
- Name En
- Pubchem Id
- 10432070
- Smiles Canonical
- CC(=CCCC1(CC=C(C(=O)C(C1C=COC(=O)C=C(C)C)CC(=O)C)CO)C)C
- Molecular Formula
- C25H36O5
- Molecular Weight
- 416.5580
- Inchikey
- FUJYXGPHSQJMJL-QQFOBNRMSA-N
- Inchi
- InChI=1S/C25H36O5/c1-17(2)8-7-11-25(6)12-9-20(16-26)24(29)21(15-19(5)27)22(25)10-13-30-23(28)14-18(3)4/h8-10,13-14,21-22,26H,7,11-12,15-16H2,1-6H3/b13-10+/t21-,22-,25-/m0/s1
- Isomeric Smiles
- CC(=CCC[C@]1(CC=C(C(=O)[C@H]([C@@H]1/C=C/OC(=O)C=C(C)C)CC(=O)C)CO)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8652
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vibsanin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vibsanin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vibsanin c
Role
preferred
Source
HERB_v2
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
74690-89-4
Role
alias
Source
HERB_v2
Preferred
No
Name
74690-89-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762488
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762488
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5289957
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5289957
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0016379
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0016379
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9266
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9266
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1091
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1091
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香气荚蒾*XIANG QI JIA MISweet Viburnum*74690-89-4AKOS040762488CHEMBL5289957CS-0016379FS-9266HY-N1091[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047882
Npass
NPC70488
Tcmid
22427
Pub Chem
10432070
Tcmbank
TCMBANKIN043564
Itcmdb Generated
ITX-INGREDIENT-7F1C274B96DA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H36O5/c1-17(2)8-7-11-25(6)12-9-20(16-26)24(29)21(15-19(5)27)22(25)10-13-30-23(28)14-18(3)4/h8-10,13-14,21-22,26H,7,11-12,15-16H2,1-6H3/b13-10+/t21-,22-,25-/m0/s1
Mol Wt
416.5580000000003
Mol Log P
4.865200000000005
In Ch Ikey
FUJYXGPHSQJMJL-QQFOBNRMSA-N
Tcm Name
香气荚蒾*
Tcm Name2
XIANG QI JIA MI
Mol2 Path
/TCM_database/2007_3d_all/22443.mol2
Reference
3004, 4168
Num Hdonors
1
Tcm Name En
Sweet Viburnum*
Drug Likeness
0.251
Num Hacceptors
5
Isomeric Smiles
CC(=CCC[C@]1(CC=C(C(=O)[C@H]([C@@H]1/C=C/OC(=O)C=C(C)C)CC(=O)C)CO)C)C
Canonical Smiles
CC(=CCCC1(CC=C(C(=O)C(C1C=COC(=O)C=C(C)C)CC(=O)C)CO)C)C
Herb Alias Names
74690-89-4CHEMBL5289957HY-N1091AKOS040762488FS-9266CS-0016379[(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-methyl-2-(4-methylpent-3-enyl)-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
Molecular Formula
C25H36O5
Num Rotatable Bonds
9