ITCMDBv1
IngredientID 22765

Isomexoticin

C16H20O6

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22765
Core Entity Id
28489
Source Entity Count
1
Preferred Name
Isomexoticin
Name En
Pubchem Id
821399
Smiles Canonical
CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O
Molecular Formula
C16H20O6
Molecular Weight
308.3300
Inchikey
JVCJUTNJQMKKCK-ZDUSSCGKSA-N
Inchi
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m0/s1
Isomeric Smiles
CC(C)([C@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O
Cas Id
Ob Score
Mol Logp
1.4845
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.8130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isomexoticin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isomexoticin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isomexoticin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isomexoticin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isomexoticin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Mexoticin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Mexoticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-8-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-8-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[(2S)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[(2S)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
88585-86-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
88585-86-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734150
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734150
Role
alias
Source
HERB_v2
Preferred
No
Name
C16H20O6
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16H20O6
Role
alias
Source
HERB_v2
Preferred
No
Name
Epimexoticin
Role
alias
Source
HERB_v2
Preferred
No
Name
Epimexoticin
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9131
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9131
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

九里香JIU LI XIANGCommon Jasminorange(-)-Mexoticin(S)-8-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2H-chromen-2-one2H-1-Benzopyran-2-one, 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-, (S)-8-[(2S)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one88585-86-8AKOS040734150C16H20O6EpimexoticinFS-9131

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030942
Npass
NPC52175
Tcmid
1153314817
Sym Map
SMIT24708
Pub Chem
821399
Tcmbank
TCMBANKIN027010
Itcmdb Generated
ITX-INGREDIENT-3D6E057ABC72ITX-INGREDIENT-A679EC9CF615

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m0/s1
Mol Wt
308.33
Mol Log P
1.4845
Version
v2
In Ch Ikey
JVCJUTNJQMKKCK-ZDUSSCGKSA-N
Suppress
0
Tcm Name
九里香
Tcm Name2
JIU LI XIANG
Mol2 Path
/TCM_database/2007_3d_all/11536.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Common Jasminorange
Drug Likeness
0.813
Num Hacceptors
6
Isomeric Smiles
CC(C)([C@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O
Canonical Smiles
CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O
Herb Alias Names
88585-86-88-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one(S)-8-(2,3-Dihydroxy-3-methylbutyl)-5,7-dimethoxy-2H-chromen-2-one2H-1-Benzopyran-2-one, 8-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxy-, (S)-8-[(2S)-2,3-Dihydroxy-3-methylbutyl]-5,7-dimethoxy-2H-1-benzopyran-2-one(-)-MexoticinEpimexoticinC16H20O6AKOS040734150FS-9131
Molecular Formula
C16H20O6
Num Rotatable Bonds
5