Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37174
- Core Entity Id
- 44523
- Source Entity Count
- 1
- Preferred Name
- Zerumboneoxide
- Name En
- Pubchem Id
- 52940771
- Smiles Canonical
- CC1=CCCC2(C(O2)CC(C=CC1=O)(C)C)C
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- UXYYOHOTPOQJPD-QNKGIFIZSA-N
- Inchi
- InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15+/m0/s1
- Isomeric Smiles
- C/C/1=C\CC[C@@]2([C@@H](O2)CC(/C=C/C1=O)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.4256
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zerumboneoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zerumboneoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zerumboneoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
红球姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG QIU JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zerumbet Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-epoxy-6E,9E-Humulatrien-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-epoxy-6E,9E-Humulatrien-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
74430-75-4
Role
alias
Source
HERB_v2
Preferred
No
Name
74430-75-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66502
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66502
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1240930
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1240930
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135106
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135106
Role
alias
Source
HERB_v2
Preferred
No
Name
Zerumbone epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Zerumbone epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红球姜HONG QIU JIANGZerumbet Ginger(1R,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one(2R,3R)-epoxy-6E,9E-Humulatrien-8-one74430-75-4CHEBI:66502CHEMBL1240930Q27135106Zerumbone epoxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048885
Npass
NPC228574
Tcmid
22970
Pub Chem
52940771
Tcmbank
TCMBANKIN044373
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15+/m0/s1
Mol Wt
234.339
Mol Log P
3.425600000000002
In Ch Ikey
UXYYOHOTPOQJPD-QNKGIFIZSA-N
Tcm Name
红球姜
Tcm Name2
HONG QIU JIANG
Mol2 Path
/TCM_database/2007_3d_all/22986.mol2
Reference
4481
Num Hdonors
0
Tcm Name En
Zerumbet Ginger
Drug Likeness
0.601
Num Hacceptors
2
Isomeric Smiles
C/C/1=C\CC[C@@]2([C@@H](O2)CC(/C=C/C1=O)(C)C)C
Canonical Smiles
CC1=CCCC2(C(O2)CC(C=CC1=O)(C)C)C
Herb Alias Names
CHEBI:66502(2R,3R)-epoxy-6E,9E-Humulatrien-8-oneZerumbone epoxide(1R,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one(1R,4E,7E,11S)-1,5,9,9-tetramethyl-12-oxabicyclo(9.1.0)dodeca-4,7-dien-6-oneCHEMBL1240930Q2713510674430-75-4
Molecular Weight
234.33 g/mol
Molecular Formula
C15H22O2
Num Rotatable Bonds
0