Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33223
- Core Entity Id
- 40121
- Source Entity Count
- 1
- Preferred Name
- Shikoccin
- Name En
- Pubchem Id
- 327536
- Smiles Canonical
- CC(=O)OC1CCC2(C(C1(C)C)CC(C3=CC(CCC2=O)C(=C)C3=O)O)C
- Molecular Formula
- C22H30O5
- Molecular Weight
- 374.4770
- Inchikey
- SZAHIEIJJDKFRX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)9-8-19(27-13(2)23)21(3,4)17(22)11-16(24)15(10-14)20(12)26/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3
- Isomeric Smiles
- CC(=O)OC1CCC2(C(C1(C)C)CC(C3=CC(CCC2=O)C(=C)C3=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1560
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shikoccin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shikoccin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
shikoccin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo(11.2.1.04,9)hexadec-1(16)-enyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
73211-11-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
73211-11-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1699228
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1699228
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00267515
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00267515
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20316392
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20316392
Role
alias
Source
HERB_v2
Preferred
No
Name
Isodon Shikokianus compound A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isodon Shikokianus compound A
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002701797
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002701797
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC302979
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC302979
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo(11.2.1.04,9)hexadec-1(16)-enyl) acetate(2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl) acetate73211-11-7CHEMBL1699228DTXCID00267515DTXSID20316392Isodon Shikokianus compound AMLS002701797NSC302979
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043887
Npass
NPC306856
Tcmid
19792
Pub Chem
327536
Tcmbank
TCMBANKIN042538
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)9-8-19(27-13(2)23)21(3,4)17(22)11-16(24)15(10-14)20(12)26/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3
Mol Wt
374.4770000000002
Smiles
CC(=O)OC1CCC2(C(C1(C)C)CC(C3=CC(CCC2=O)C(=C)C3=O)O)C
Mol Log P
3.156000000000001
In Ch Ikey
SZAHIEIJJDKFRX-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/19807.mol2
Reference
4067
Num Hdonors
1
Drug Likeness
0.563
Num Hacceptors
5
Isomeric Smiles
CC(=O)OC1CCC2(C(C1(C)C)CC(C3=CC(CCC2=O)C(=C)C3=O)O)C
Canonical Smiles
CC(=O)OC1CCC2(C(C1(C)C)CC(C3=CC(CCC2=O)C(=C)C3=O)O)C
Herb Alias Names
MLS002701797DTXSID20316392NSC30297973211-11-7Isodon Shikokianus compound A(2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo(11.2.1.04,9)hexadec-1(16)-enyl) acetate(2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl) acetateCHEMBL1699228DTXCID00267515
Molecular Weight
374.5 g/mol
Molecular Formula
C22H30O5
Molecular Formula
C22H30O5
Num Rotatable Bonds
1