ITCMDBv1
IngredientID 16314

Hydroxyachillin

C15H18O4

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16314
Core Entity Id
21304
Source Entity Count
1
Preferred Name
Hydroxyachillin
Name En
Pubchem Id
6713966
Smiles Canonical
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O
Molecular Formula
C15H18O4
Molecular Weight
262.3050
Inchikey
YMUOZXZDDBRJEP-XUNJKSNWSA-N
Inchi
InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O
Cas Id
Ob Score
Mol Logp
1.3904
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.6700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Deacetylmatricarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deacetylmatricarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deacetylmatricarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deacetylmatricarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydroxyachillin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxyachillin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydroxyachillin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小叶菊蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
洋蓍草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO YE JU HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YANG SHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Yarrow
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Small-leaf Tansy*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
10180-88-8
Role
alias
Source
HERB_v2
Preferred
No
Name
10180-88-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Deacetylmatricarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Deacetylmatricarin
Role
alias
Source
HERB_v2
Preferred
No
Name
8P8G4SWG5Y
Role
alias
Source
HERB_v2
Preferred
No
Name
8P8G4SWG5Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
Austricin
Role
alias
Source
HERB_v2
Preferred
No
Name
Austricin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deacetylmatricarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Deacetylmatricarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desacetylmatricarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desacetylmatricarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxyachillin
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxyachillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Matricarin, deacetyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Matricarin, deacetyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-180030
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-180030
Role
alias
Source
HERB_v2
Preferred
No
Name
desacetylmatricarin
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Deacetylmatricarin小叶菊蒿洋蓍草XIAO YE JU HAOYANG SHI CAOCommon YarrowSmall-leaf Tansy*(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione10180-88-88-Deacetylmatricarin8P8G4SWG5YAustricinDesacetylmatricarinMatricarin, deacetyl-NSC-180030

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN022854HBIN029693HBIN023435
Npass
NPC165287NPC258104
Tcmid
260273350247489764
Sym Map
SMIT23511
Pub Chem
6713966
Tcmbank
TCMBANKIN030445TCMBANKIN046720TCMBANKIN060344
Etcm Ingredient
Deacetylmatricarin
Itcmdb Generated
ITX-INGREDIENT-2E565630CF57ITX-INGREDIENT-4F631D081A42ITX-INGREDIENT-F82FD6BE2BECITX-INGREDIENT-7A9E60A36F2E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1
Mol Wt
262.3049999999999
Smiles
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O
Mol Log P
1.3904
Version
v2
In Ch Ikey
YMUOZXZDDBRJEP-XUNJKSNWSA-N
Suppress
0
Tcm Name
小叶菊蒿洋蓍草
Tcm Name2
XIAO YE JU HAOYANG SHI CAO
Mol2 Path
/TCM_database/2007_3d_all/04749.mol2/TCM_database/2007_3d_all/09765.mol2
Reference
49186, 4618, 5357
Num Hdonors
1
Tcm Name En
Common YarrowSmall-leaf Tansy*
Drug Likeness
0.67
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C)O
Canonical Smiles
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)C)C)O
Herb Alias Names
AustricinDesacetylmatricarin10180-88-8HydroxyachillinMatricarin, deacetyl-8-Deacetylmatricarin8P8G4SWG5Y(3S,3aR,4S,9aS,9bR)-4-hydroxy-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dioneNSC-180030
Molecular Weight
262.120
Molecular Weight
262.3 g/mol
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.907
Quantitative Estimate Of Drug Likeness（Qed）
0.747