ITCMDBv1
IngredientID 18898

Euparotin acetate

C22H26O8

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 11Links: 12
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18898
Core Entity Id
24185
Source Entity Count
1
Preferred Name
Euparotin acetate
Name En
Pubchem Id
5281456
Smiles Canonical
CC=C(C)C(=O)OC1CC2(CO2)C3C(C=C(C3(C4C1C(=C)C(=O)O4)O)C)OC(=O)C
Molecular Formula
C22H26O8
Molecular Weight
418.4420
Inchikey
RGPNOZYPJYBPCP-UPVVJIFBSA-N
Inchi
InChI=1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@]3([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
1.3738
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.2410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Euparotin acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Euparotin acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
euparotin acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10215-89-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
10215-89-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYHM
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQYHM
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4930
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4930
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL404627
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL404627
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40415119
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40415119
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euparotin, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euparotin, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002701953
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002701953
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC104943
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC104943
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetyloxy-9a-hydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetyloxy-9a-hydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-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.

10215-89-1AC1NQYHMCHEBI:4930CHEMBL404627DTXSID40415119Euparotin, acetateMLS002701953NSC104943[(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetyloxy-9a-hydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-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
HBIN026143
Npass
NPC223450
Tcmid
7579
Tcm Id
21131246374438
Pub Chem
5281456
Tcmbank
TCMBANKIN033421TCMBANKIN051284
Itcmdb Generated
ITX-INGREDIENT-4D92184C8BA3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1
Mol Wt
418.4420000000002
Smiles
CC=C(C)C(=O)OC1CC2(CO2)C3C(C=C(C3(C4C1C(=C)C(=O)O4)O)C)OC(=O)C
Mol Log P
1.3738
In Ch Ikey
RGPNOZYPJYBPCP-UPVVJIFBSA-N
Tcm Name
圆叶泽兰
Tcm Name2
YUAN YE ZE LAN
Mol2 Path
/TCM_database/2003_3d_all/2995.mol2
Reference
661
Num Hdonors
1
Tcm Name En
Roundleaf Eupatorium*
Drug Likeness
0.241
Num Hacceptors
8
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]3[C@@H](C=C([C@@]3([C@@H]4[C@@H]1C(=C)C(=O)O4)O)C)OC(=O)C
Canonical Smiles
CC=C(C)C(=O)OC1CC2(CO2)C3C(C=C(C3(C4C1C(=C)C(=O)O4)O)C)OC(=O)C
Herb Alias Names
10215-89-1Euparotin, acetateMLS002701953CHEBI:4930CHEMBL404627NSC104943[(3aR,4R,6R,6aR,7R,9aS,9bS)-7-acetyloxy-9a-hydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoateAC1NQYHMDTXSID40415119
Molecular Weight
418.4 g/mol
Molecular Formula
C22H26O8
Molecular Formula
C22H26O8
Num Rotatable Bonds
3