Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2975
- Core Entity Id
- 6495
- Source Entity Count
- 1
- Preferred Name
- 3(15)-caryophyllen-5-one
- Name En
- Pubchem Id
- 53438182
- Smiles Canonical
- CC1CCC2C(CC2(C)C)C(=C)CC(=O)C1
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- XIFNHTVOUZHUCY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H24O/c1-10-5-6-14-13(9-15(14,3)4)11(2)8-12(16)7-10/h10,13-14H,2,5-9H2,1,3-4H3
- Isomeric Smiles
- CC1CCC2C(CC2(C)C)C(=C)CC(=O)C1
- Cas Id
- Ob Score
- Mol Logp
- 3.9841
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3(15)-Caryophyllen-5-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3(15)-caryophyllen-5-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3(15)-caryophyllen-5-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大叶醉鱼草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE ZUI YU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orangeeye Butterflybush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6,10,10-Trimethyl-2-methylidenebicyclo[7.2.0]undecan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,10,10-Trimethyl-2-methylidenebicyclo[7.2.0]undecan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
68373-70-6
Role
alias
Source
HERB_v2
Preferred
No
Name
68373-70-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Buddledin E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Buddledin E
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00701207
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00701207
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094616
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094616
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大叶醉鱼草DA YE ZUI YU CAOOrangeeye Butterflybush6,10,10-Trimethyl-2-methylidenebicyclo[7.2.0]undecan-4-one68373-70-6Buddledin EDTXSID00701207NS00094616
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006931
Tcmid
3245
Pub Chem
53438182
Tcmbank
TCMBANKIN046799
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H24O/c1-10-5-6-14-13(9-15(14,3)4)11(2)8-12(16)7-10/h10,13-14H,2,5-9H2,1,3-4H3
Mol Wt
220.3559999999999
Mol Log P
3.984100000000003
In Ch Ikey
XIFNHTVOUZHUCY-UHFFFAOYSA-N
Tcm Name
大叶醉鱼草
Tcm Name2
DA YE ZUI YU CAO
Mol2 Path
/TCM_database/2007_3d_all/03245.mol2
Reference
1521
Num Hdonors
0
Tcm Name En
Orangeeye Butterflybush
Drug Likeness
0.564
Num Hacceptors
1
Isomeric Smiles
CC1CCC2C(CC2(C)C)C(=C)CC(=O)C1
Canonical Smiles
CC1CCC2C(CC2(C)C)C(=C)CC(=O)C1
Herb Alias Names
Buddledin EDTXSID0070120768373-70-6NS000946166,10,10-Trimethyl-2-methylidenebicyclo[7.2.0]undecan-4-one
Molecular Formula
C15H24O
Num Rotatable Bonds
0