Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Reference: 11Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1223
- Core Entity Id
- 4553
- Source Entity Count
- 1
- Preferred Name
- Zerumbone
- Name En
- Pubchem Id
- 5470187
- Smiles Canonical
- CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- GIHNTRQPEMKFKO-SKTNYSRSSA-N
- Inchi
- InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
- Isomeric Smiles
- C/C/1=C\CC(/C=C/C(=O)/C(=C/CC1)/C)(C)C
- Cas Id
- 471-05-6
- Ob Score
- 49.7588
- Mol Logp
- 4.2144
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zerumbone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,6,9-humulatrien-8-ol; (2e,6e,8ξ,9e)-form,ketone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6,9-humulatrien-8-ol; (2e,6e,8ξ,9e)-form,ketone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6,9-humulatrien-8-ol; (2e,6e,8ξ,9e)-form,ketone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zerumbone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zerumbone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zerumbone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zerumbone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zerumbone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2E,6E,10E)-2,6,9,9-tetramethyl-1-cycloundeca-2,6,10-trienone
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E,E)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E,E,E)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E,E)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,10-Cycloundecatrien-1-one, 2,6,9,9-tetramethyl-, (E,E,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,9 humulatriene-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2E,6E,9E-humulatrien-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2E,6E,9E-humulatrien-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
471-05-6
Role
alias
Source
TCMBank
Preferred
No
Name
471-05-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
471-05-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS051828
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:63892
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:63892
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL245412
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL245412
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD03700769
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD03700769
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC698299
Role
alias
Source
TCMBank
Preferred
No
Name
Zerumbone (6CI,7CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Zerumbone (6CI,7CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
erumbone
Role
alias
Source
HERB_v2
Preferred
No
Name
erumbone
Role
alias
Source
itcmdb_public
Preferred
No
Name
zerumbone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6,9-humulatrien-8-ol; (2e,6e,8ξ,9e)-form,ketone(2E,6E,10E)-2,6,9,9-tetramethyl-1-cycloundeca-2,6,10-trienone(2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one(E,E,E)-2,6,9,9-Tetramethyl-2,6,10-cycloundecatrien-1-one2,6,10-Cycloundecatrien-1-one, 2,6,9,9-tetramethyl-, (E,E,E)-2,6,9 humulatriene-8-one2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one2E,6E,9E-humulatrien-8-one471-05-6AIDS051828CHEBI:63892CHEMBL245412MFCD03700769NSC698299Zerumbone (6CI,7CI)erumbone
Cross References
Trusted external identifiers retained for this final record.
Cas
471-05-6
Hit
C0490
Herb
HBIN004859HBIN048883
Npass
NPC216921
Tcmid
22968
Tcmsp
MOL004314
Sym Map
SMIT06255
Tcm Id
117661176711768117691177011771117721433514336143371433814339143401720517206172071720817209172101721117212172131721417215172162091420915209168832
Pub Chem
5470187
Tcmbank
TCMBANKIN000039TCMBANKIN002797
Etcm Ingredient
Zerumbone
Itcmdb Generated
ITX-INGREDIENT-5D679C4FC1B9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+
Mol Wt
218.3399999999999
Cas Id
471-05-6
Smiles
CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C
Mol Log P
4.214400000000004
Version
v1,v2
In Ch Ikey
GIHNTRQPEMKFKO-SKTNYSRSSA-N
Ob Score
49.7588116649.75881249.759
Suppress
0
Num Hdonors
0
Drug Likeness
0.556
Num Hacceptors
1
Isomeric Smiles
C/C/1=C\CC(/C=C/C(=O)/C(=C/CC1)/C)(C)C
Molecule Weight
218.37
Canonical Smiles
CC1=CCC(C=CC(=O)C(=CCC1)C)(C)C
Molecular Weight
218.170
Molecular Weight
218.33
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.856
Quantitative Estimate Of Drug Likeness（Qed）
0.556