Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37173
- Core Entity Id
- 44522
- Source Entity Count
- 1
- Preferred Name
- Zerumbone epoxide
- Name En
- Pubchem Id
- 5463724
- Smiles Canonical
- CC1=CCCC2(C(O2)CC(C=CC1=O)(C)C)C
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- UXYYOHOTPOQJPD-MHLOZHTBSA-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-
- Isomeric Smiles
- C/C/1=C/CCC2(C(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
Zerumbone epoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zerumbone epoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
zerumbone epoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-Epoxy-6,9-humuladien-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Epoxy-6,9-humuladien-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
22471-70-1
Role
alias
Source
HERB_v2
Preferred
No
Name
22471-70-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001316903
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001316903
Role
alias
Source
HERB_v2
Preferred
No
Name
UXYYOHOTPOQJPD-MHLOZHTBSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
UXYYOHOTPOQJPD-MHLOZHTBSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Zerumbone oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Zerumbone oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,9-humulatrien-8-ol; (2e,6e,8ξ,9e)-form,2ξ,3ξ-epoxide,ketone
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2,3-Epoxy-6,9-humuladien-8-one22471-70-1DTXSID001316903UXYYOHOTPOQJPD-MHLOZHTBSA-NZerumbone oxide2,6,9-humulatrien-8-ol; (2e,6e,8ξ,9e)-form,2ξ,3ξ-epoxide,ketone
Cross References
Trusted external identifiers retained for this final record.
Cas
22471-70-1
Herb
HBIN048884HBIN004858
Tcmid
22969
Tcm Id
8833
Pub Chem
546372490470391
Tcmbank
TCMBANKIN045727TCMBANKIN013176
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-
Mol Wt
234.339
Smiles
CC1=CCCC2(C(O2)CC(C=CC1=O)(C)C)C
Mol Log P
3.425600000000002
In Ch Ikey
UXYYOHOTPOQJPD-MHLOZHTBSA-N
Mol2 Path
/TCM_database/2007_3d_all/22985.mol2
Reference
1521, 4669
Num Hdonors
0
Drug Likeness
0.601
Num Hacceptors
2
Isomeric Smiles
C/C/1=C/CCC2(C(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
Zerumbone oxideUXYYOHOTPOQJPD-MHLOZHTBSA-NDTXSID0013169032,3-Epoxy-6,9-humuladien-8-one22471-70-1
Molecular Weight
234.33 g/mol
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
0