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
- 36443
- Core Entity Id
- 43701
- Source Entity Count
- 1
- Preferred Name
- Viguiestenin
- Name En
- Pubchem Id
- 5281510
- Smiles Canonical
- CC1=CC2C(C(CC3(C(O3)CC1OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2
- Molecular Formula
- C21H28O7
- Molecular Weight
- 392.4480
- Inchikey
- VDPIGPWXCXCBKE-PTZLTHSXSA-N
- Inchi
- InChI=1S/C21H28O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,10,14-18H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1
- Isomeric Smiles
- C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.4813
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Viguiestenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Viguiestenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
viguiestenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
54153-71-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
54153-71-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C09586
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09586
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9981
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9981
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00415130
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00415130
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108546
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108546
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2463743
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2463743
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
54153-71-8C09586CHEBI:9981DTXSID00415130Q27108546SCHEMBL2463743[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047916
Npass
NPC144337
Tcmid
32199
Pub Chem
5281510
Tcmbank
TCMBANKIN047237
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,10,14-18H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1
Mol Wt
392.4480000000002
Smiles
CC1=CC2C(C(CC3(C(O3)CC1OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2
Mol Log P
2.4813
In Ch Ikey
VDPIGPWXCXCBKE-PTZLTHSXSA-N
Reference
658
Num Hdonors
0
Drug Likeness
0.24
Num Hacceptors
7
Isomeric Smiles
C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(C(CC3(C(O3)CC1OC(=O)C)C)OC(=O)C(C)C)C(=C)C(=O)O2
Herb Alias Names
54153-71-8[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoateC09586CHEBI:9981SCHEMBL2463743DTXSID00415130Q27108546
Molecular Weight
392.4 g/mol
Molecular Formula
C21H28O7
Molecular Formula
C21H28O7
Num Rotatable Bonds
3