Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 8Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37156
- Core Entity Id
- 44503
- Source Entity Count
- 1
- Preferred Name
- Zederone
- Name En
- Pubchem Id
- 101286196
- Smiles Canonical
- CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- CVIVANCKIBYAOP-HBXAWUERSA-N
- Inchi
- InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15+/m0/s1
- Isomeric Smiles
- C/C/1=C/CC[C@@]2([C@@H](O2)C(=O)C3=C(C1)OC=C3C)C
- Cas Id
- Ob Score
- 40.5976
- Mol Logp
- 3.2108
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zederone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zederone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zederone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zederone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
zederone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1aR,4E,10aR)-1a,3,6,10a-Tetrahydro-1a,5,9-trimethyloxireno[4,5]cyclodeca[1,2-b]furan-10(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,4E,10aR)-1a,3,6,10a-Tetrahydro-1a,5,9-trimethyloxireno[4,5]cyclodeca[1,2-b]furan-10(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,5R,8Z)-5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5R,8Z)-5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7727-79-9
Role
alias
Source
TCMBank
Preferred
No
Name
7727-79-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7727-79-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948437
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040762525
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762525
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17085
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80915
Role
alias
Source
TCMBank
Preferred
No
Name
DA-68819
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68819
Role
alias
Source
HERB_v2
Preferred
No
Name
Zederone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1aR,4E,10aR)-1a,3,6,10a-Tetrahydro-1a,5,9-trimethyloxireno[4,5]cyclodeca[1,2-b]furan-10(2H)-one(3R,5R,8Z)-5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one7727-79-9AKOS032948437AKOS040762525C17085CHEBI:80915DA-68819
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048863
Tcmid
22961
Tcmsp
MOL004304MOL009668
Sym Map
SMIT00559
Pub Chem
101286196114924961244502313167602613468747213906930946173863716944467298295890656882
Tcmbank
TCMBANKIN003075
Etcm Ingredient
Zederone
Itcmdb Generated
ITX-INGREDIENT-7EFF7FC69194
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15+/m0/s1
Mol Wt
246.306
Smiles
CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C
Mol Log P
3.210820000000002
Version
v1,v2
In Ch Ikey
CVIVANCKIBYAOP-HBXAWUERSA-N
Ob Score
40.59756640.5975663340.598
Suppress
0
Num Hdonors
0
Drug Likeness
0.521
Num Hacceptors
3
Isomeric Smiles
C/C/1=C/CC[C@@]2([C@@H](O2)C(=O)C3=C(C1)OC=C3C)C
Molecule Weight
246.33
Canonical Smiles
CC1=CCCC2(C(O2)C(=O)C3=C(C1)OC=C3C)C
Herb Alias Names
7727-79-9(1aR,4E,10aR)-1a,3,6,10a-Tetrahydro-1a,5,9-trimethyloxireno[4,5]cyclodeca[1,2-b]furan-10(2H)-oneAKOS040762525DA-68819(3R,5R,8Z)-5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
Molecular Weight
246.130
Molecular Weight
246.3 g/mol
Molecule Formula
C15H18O3
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.521