ITCMDBv1
IngredientID 18870

Eupacunoxin

C22H28O8

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: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18870
Core Entity Id
24153
Source Entity Count
1
Preferred Name
Eupacunoxin
Name En
Pubchem Id
5281451
Smiles Canonical
CC1C(O1)(C)C(=O)OC2C=C(C(CC(C(=CC3C2C(=C)C(=O)O3)C)OC(=O)C)O)C
Molecular Formula
C22H28O8
Molecular Weight
420.4580
Inchikey
QGXSKKOWDFZPIV-CXDYXSGLSA-N
Inchi
InChI=1S/C22H28O8/c1-10-7-18(29-21(26)22(6)13(4)30-22)19-12(3)20(25)28-17(19)8-11(2)16(9-15(10)24)27-14(5)23/h7-8,13,15-19,24H,3,9H2,1-2,4-6H3/b10-7-,11-8-/t13-,15+,16+,17-,18-,19+,22-/m1/s1
Isomeric Smiles
C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)O)/C
Cas Id
Ob Score
Mol Logp
1.7623
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.2420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Eupacunoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupacunoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eupacunoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Oxiranecarboxylic acid, 2,3-dimethyl-, (3aS,4R,5Z,7S,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,7,8,9,11a-octahydro-7-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2R,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxiranecarboxylic acid, 2,3-dimethyl-, (3aS,4R,5Z,7S,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,7,8,9,11a-octahydro-7-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2R,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
33853-88-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
33853-88-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C09429
Role
alias
Source
HERB_v2
Preferred
No
Name
C09429
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4925
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4925
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL484877
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484877
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801098573
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801098573
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106553
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106553
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
楔叶泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIE YE ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cuneateleaf Eupatorium*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Oxiranecarboxylic acid, 2,3-dimethyl-, (3aS,4R,5Z,7S,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,7,8,9,11a-octahydro-7-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2R,3R)-33853-88-2C09429CHEBI:4925CHEMBL484877DTXSID801098573Q27106553[(3aS,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate楔叶泽兰XIE YE ZE LANCuneateleaf Eupatorium*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026116
Npass
NPC287089
Tcmid
7554
Tcm Id
246304444
Pub Chem
5281451
Tcmbank
TCMBANKIN000139TCMBANKIN050826
Itcmdb Generated
ITX-INGREDIENT-D7E2189D6574

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H28O8/c1-10-7-18(29-21(26)22(6)13(4)30-22)19-12(3)20(25)28-17(19)8-11(2)16(9-15(10)24)27-14(5)23/h7-8,13,15-19,24H,3,9H2,1-2,4-6H3/b10-7-,11-8-/t13-,15+,16+,17-,18-,19+,22-/m1/s1
Mol Wt
420.4580000000003
Smiles
CC1C(O1)(C)C(=O)OC2C=C(C(CC(C(=CC3C2C(=C)C(=O)O3)C)OC(=O)C)O)C
Mol Log P
1.7623
In Ch Ikey
QGXSKKOWDFZPIV-CXDYXSGLSA-N
Tcm Name
楔叶泽兰
Tcm Name2
XIE YE ZE LAN
Mol2 Path
/TCM_database/2003_3d_all/2986.mol2
Reference
661
Num Hdonors
1
Tcm Name En
Cuneateleaf Eupatorium*
Drug Likeness
0.242
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1[C@](O1)(C)C(=O)O[C@@H]2/C=C(\[C@H](C[C@@H](/C(=C\[C@@H]3[C@@H]2C(=C)C(=O)O3)/C)OC(=O)C)O)/C
Canonical Smiles
CC1C(O1)(C)C(=O)OC2C=C(C(CC(C(=CC3C2C(=C)C(=O)O3)C)OC(=O)C)O)C
Herb Alias Names
33853-88-2CHEBI:4925[(3aS,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylateCHEMBL484877C09429DTXSID801098573Q271065532-Oxiranecarboxylic acid, 2,3-dimethyl-, (3aS,4R,5Z,7S,9S,10Z,11aR)-9-(acetyloxy)-2,3,3a,4,7,8,9,11a-octahydro-7-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, (2R,3R)-
Molecular Weight
420.5 g/mol
Molecular Formula
C22H28O8
Molecular Formula
C22H28O8
Num Rotatable Bonds
3