ITCMDBv1
IngredientID 18912

Eupatoroxin

C20H24O8

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18912
Core Entity Id
24200
Source Entity Count
1
Preferred Name
Eupatoroxin
Name En
Pubchem Id
5281462
Smiles Canonical
CC=C(C)C(=O)OC1CC2(CO2)C3C(C4C(C3(C5C1C(=C)C(=O)O5)O)(O4)C)O
Molecular Formula
C20H24O8
Molecular Weight
392.4040
Inchikey
QUSNLLJZMPVTTC-ZDHOEGKISA-N
Inchi
InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,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@]2(CO2)[C@@H]3[C@@H]([C@@H]4[C@]([C@@]3([C@@H]5[C@@H]1C(=C)C(=O)O5)O)(O4)C)O
Cas Id
Ob Score
Mol Logp
0.0142
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.3830
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Eupatoroxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupatoroxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupatoroxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupatoroxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
eupatoroxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20071-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
20071-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
7',8b'-dihydroxy-8a'-methyl-3'-methylidene-2'-oxodecahydro-2'h-spiro[oxirane-2,6'-oxireno[2,3]azuleno[4,5-b]furan]-4'-yl 2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q62D3
Role
alias
Source
TCMBank
Preferred
No
Name
C09443
Role
alias
Source
HERB_v2
Preferred
No
Name
C09443
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4938
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4938
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL399672
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL399672
Role
alias
Source
HERB_v2
Preferred
No
Name
EUPATOROXIN
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-114569
Role
alias
Source
TCMBank
Preferred
No
Name
Q27106571
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106571
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,6R,7R,9R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,6R,7R,9R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-epieupatoroxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-epi-Eupatoroxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
20071-54-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:708
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL402485
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50415120
Role
alias
Source
HERB_v2
Preferred
No
Name
EUPATOROXIN,10-EPI-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC135068
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,6R,7R,9S,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
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.

20071-51-67',8b'-dihydroxy-8a'-methyl-3'-methylidene-2'-oxodecahydro-2'h-spiro[oxirane-2,6'-oxireno[2,3]azuleno[4,5-b]furan]-4'-yl 2-methylbut-2-enoateAC1Q62D3C09443CHEBI:4938CHEMBL399672NSC-114569Q27106571[(1R,2S,6R,7R,9R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (Z)-2-methylbut-2-enoate10-epieupatoroxin10-epi-Eupatoroxin20071-54-9CHEBI:708CHEMBL402485DTXSID50415120EUPATOROXIN,10-EPI-NSC135068[(1R,2S,6R,7R,9S,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-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
HBIN026160HBIN000112
Npass
NPC139838
Tcmid
75936912
Sym Map
SMIT15359
Tcm Id
226174427213509435
Pub Chem
52814621187015525281463
Tcmbank
TCMBANKIN012092TCMBANKIN021226TCMBANKIN055956
Etcm Ingredient
Eupatoroxin
Itcmdb Generated
ITX-INGREDIENT-E6F6CAE41254ITX-INGREDIENT-CDD5682DBADB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1
Mol Wt
392.4040000000002
Smiles
CC=C(C)C(=O)OC1CC2(CO2)C3C(C4C(C3(C5C1C(=C)C(=O)O5)O)(O4)C)O
Mol Log P
0.01419999999999966
Version
v1,v2
In Ch Ikey
QUSNLLJZMPVTTC-ZDHOEGKISA-N
Suppress
0
Tcm Name
圆叶泽兰
Tcm Name2
YUAN YE ZE LAN
Mol2 Path
/TCM_database/2003_3d_all/3009.mol2
Reference
661
Num Hdonors
2
Tcm Name En
Roundleaf Eupatorium*
Drug Likeness
0.383
Num Hacceptors
8
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H]([C@@H]4[C@]([C@@]3([C@@H]5[C@@H]1C(=C)C(=O)O5)O)(O4)C)O
Canonical Smiles
CC=C(C)C(=O)OC1CC2(CO2)C3C(C4C(C3(C5C1C(=C)C(=O)O5)O)(O4)C)O
Herb Alias Names
CHEBI:493820071-51-6CHEMBL399672C09443Q27106571[(1R,2S,6R,7R,9R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (Z)-2-methylbut-2-enoate
Molecular Weight
392.150
Molecular Weight
392.4 g/mol
Molecule Formula
C20H24O8
Molecular Formula
C20H24O8
Molecular Formula
C20H24O8
Molecular Formula
C20H24O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.375
Quantitative Estimate Of Drug Likeness（Qed）
0.383