ITCMDBv1
IngredientID 7052

5-hydroxyzerumbone

C15H22O2

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7052
Core Entity Id
11019
Source Entity Count
1
Preferred Name
5-hydroxyzerumbone
Name En
Pubchem Id
11218563
Smiles Canonical
CC1=CCC(C=CC(=O)C(=CC(C1)O)C)(C)C
Molecular Formula
C15H22O2
Molecular Weight
234.3390
Inchikey
NBVYFPSAUFQMAK-HNNGZUARSA-N
Inchi
InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+
Isomeric Smiles
C/C/1=C\CC(/C=C/C(=O)/C(=C/C(C1)O)/C)(C)C
Cas Id
Ob Score
Mol Logp
3.1852
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.6540
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
5-Hydroxyzerumbone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxyzerumbone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxyzerumbone
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
(2E,6E,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2E,6E,9E-humulatrien-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2E,6E,9E-humulatrien-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66050
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66050
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4452023
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4452023
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+
Role
alias
Source
itcmdb_public
Preferred
No
Name
NBVYFPSAUFQMAK-HNNGZUARSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NBVYFPSAUFQMAK-HNNGZUARSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134560
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134560
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R)-2,6,9-Humulatrien-5-ol-8-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5r)-2,6,9-humulatrien-5-ol-8-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
芳香姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FANG XIANG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Aromatic Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
BDBM50242095
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL469850
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

红球姜HONG QIU JIANGZerumbet Ginger(2E,6E,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one5-hydroxy-2E,6E,9E-humulatrien-8-oneCHEBI:66050CHEMBL4452023InChI=1/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+NBVYFPSAUFQMAK-HNNGZUARSA-Q27134560(5R)-2,6,9-Humulatrien-5-ol-8-one芳香姜FANG XIANG JIANGAromatic GingerBDBM50242095CHEMBL469850

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011716HBIN011894
Npass
NPC15925
Tcmid
108339667
Pub Chem
1121856310207406611310871
Tcmbank
TCMBANKIN043951TCMBANKIN039079

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+
Mol Wt
234.339
Mol Log P
3.185200000000002
In Ch Ikey
NBVYFPSAUFQMAK-HNNGZUARSA-N
Tcm Name
红球姜
Tcm Name2
HONG QIU JIANG
Mol2 Path
/TCM_database/2007_3d_all/10834.mol2
Reference
4481
Num Hdonors
1
Tcm Name En
Zerumbet Ginger
Drug Likeness
0.654
Num Hacceptors
2
Isomeric Smiles
C/C/1=C\CC(/C=C/C(=O)/C(=C/C(C1)O)/C)(C)C
Canonical Smiles
CC1=CCC(C=CC(=O)C(=CC(C1)O)C)(C)C
Herb Alias Names
5-hydroxy-2E,6E,9E-humulatrien-8-one(2E,6E,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-oneCHEMBL4452023CHEBI:66050NBVYFPSAUFQMAK-HNNGZUARSA-Q27134560InChI=1/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+
Molecular Weight
234.33 g/mol
Molecular Formula
C15H22O2
Num Rotatable Bonds
0