Relationship Network
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Herb: 5Ingredient: 1Target: 6Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15216
- Core Entity Id
- 20079
- Source Entity Count
- 1
- Preferred Name
- Cornudentanone
- Name En
- Pubchem Id
- 442735
- Smiles Canonical
- CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
- Molecular Formula
- C22H34O5
- Molecular Weight
- 378.5090
- Inchikey
- JIUGZSYPFREDLG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
- Cas Id
- 110979-06-1
- Ob Score
- 39.6630
- Mol Logp
- 4.8376
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cornudentanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cornudentanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cornudentanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cornudentanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
1-((5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl)dodecyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
110979-06-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
110979-06-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DBE
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DBE
Role
alias
Source
HERB_v2
Preferred
No
Name
C10320
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10320
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3885
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3885
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10283024
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10283024
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30331930
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331930
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R)-1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
cornudentanone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-1-(5-Methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetate1-((5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl)dodecyl acetate1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetate1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl acetate110979-06-1AC1L9DBEC10320CHEBI:3885DTXCID10283024DTXSID30331930[(1R)-1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
110979-06-1
Herb
HBIN021486
Npass
NPC51173
Tcmid
4061
Tcmsp
MOL005503
Sym Map
SMIT07251SMIT14755
Pub Chem
44273546191017
Tcmbank
TCMBANKIN013999
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3
Mol Wt
378.5090000000002
Cas Id
110979-06-1
Smiles
CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
Mol Log P
4.837600000000005
Version
v1,v2
In Ch Ikey
JIUGZSYPFREDLG-UHFFFAOYSA-N
Ob Score
39.66339.663405539.663406
Suppress
1
Num Hdonors
0
Drug Likeness
0.246
Num Hacceptors
5
Isomeric Smiles
CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
Molecule Weight
378.56
Canonical Smiles
CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
Herb Alias Names
AC1L9DBE110979-06-1C103201-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetateDTXSID303319301-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl acetate1-((5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl)dodecyl acetateCHEBI:3885DTXCID10283024
Molecular Weight
378.5
Molecule Formula
C22H34O5
Molecular Formula
C22H34O5
Molecular Formula
C22H34O5
Num Rotatable Bonds
14
Link Ingredient Id
7251.0