ITCMDBv1
IngredientID 18867

Eupachloroxin

C20H25ClO8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18867
Core Entity Id
24150
Source Entity Count
1
Preferred Name
Eupachloroxin
Name En
Pubchem Id
5281448
Smiles Canonical
CC=C(C)C(=O)OC1CC(C2C(C3C(C2(C4C1C(=C)C(=O)O4)O)(O3)C)O)(CCl)O
Molecular Formula
C20H25ClO8
Molecular Weight
428.8650
Inchikey
ZKXZLEVGQXDZEP-ZDHOEGKISA-N
Inchi
InChI=1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O)(CCl)O
Cas Id
Ob Score
Mol Logp
0.2151
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.2520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Eupachloroxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupachloroxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eupachloroxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20071-52-7
Role
alias
Source
HERB_v2
Preferred
No
Name
20071-52-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09425
Role
alias
Source
HERB_v2
Preferred
No
Name
C09425
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4922
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4922
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL521767
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL521767
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106549
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106549
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,6R,7R,9R,10R,11S,12R,14R)-9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,6R,7R,9R,10R,11S,12R,14R)-9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
圆叶泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roundleaf Eupatorium*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

20071-52-7C09425CHEBI:4922CHEMBL521767Q27106549[(1R,2S,6R,7R,9R,10R,11S,12R,14R)-9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoate圆叶泽兰YUAN YE ZE LANRoundleaf Eupatorium*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026113
Npass
NPC170692
Tcmid
7551
Tcm Id
226044447
Pub Chem
5281448
Tcmbank
TCMBANKIN003097TCMBANKIN055949
Itcmdb Generated
ITX-INGREDIENT-601EEA535C6C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1
Mol Wt
428.8650000000002
Smiles
CC=C(C)C(=O)OC1CC(C2C(C3C(C2(C4C1C(=C)C(=O)O4)O)(O3)C)O)(CCl)O
Mol Log P
0.2150999999999997
In Ch Ikey
ZKXZLEVGQXDZEP-ZDHOEGKISA-N
Tcm Name
圆叶泽兰
Tcm Name2
YUAN YE ZE LAN
Mol2 Path
/TCM_database/2003_3d_all/2983.mol2
Reference
661
Num Hdonors
3
Tcm Name En
Roundleaf Eupatorium*
Drug Likeness
0.252
Num Hacceptors
8
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O)(CCl)O
Canonical Smiles
CC=C(C)C(=O)OC1CC(C2C(C3C(C2(C4C1C(=C)C(=O)O4)O)(O3)C)O)(CCl)O
Herb Alias Names
CHEBI:492220071-52-7CHEMBL521767C09425Q27106549[(1R,2S,6R,7R,9R,10R,11S,12R,14R)-9-(chloromethyl)-1,9,11-trihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
Molecular Weight
428.9 g/mol
Molecular Formula
C20H25ClO8
Molecular Formula
C20H25ClO8
Num Rotatable Bonds
3