Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18868
- Core Entity Id
- 24151
- Source Entity Count
- 1
- Preferred Name
- Eupacunin
- Name En
- Pubchem Id
- 118701542
- Smiles Canonical
- CC=C(C)C(=O)OC1C=C(C(CC(C(=CC2C1C(=C)C(=O)O2)C)OC(=O)C)O)C
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- LVPCBECJXWCROK-PFVBFNHDSA-N
- Inchi
- InChI=1S/C22H28O7/c1-7-11(2)21(25)28-18-8-12(3)16(24)10-17(27-15(6)23)13(4)9-19-20(18)14(5)22(26)29-19/h7-9,16-20,24H,5,10H2,1-4,6H3/b11-7-,12-8-,13-9-
- Isomeric Smiles
- C/C=C(/C)\C(=O)OC1/C=C(\C(CC(/C(=C\C2C1C(=C)C(=O)O2)/C)OC(=O)C)O)/C
- Cas Id
- Ob Score
- Mol Logp
- 2.5511
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupacunin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupacunin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eupacunin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-BUTENOIC ACID, 2-METHYL-, 9-(ACETYLOXY)- ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
2-BUTENOIC ACID, 2-METHYL-, 9-(ACETYLOXY)- ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
33854-15-8
Role
alias
Source
HERB_v2
Preferred
No
Name
33854-15-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1998211
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1998211
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20875393
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20875393
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC135020
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC135020
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(5Z,10Z)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(5Z,10Z)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-BUTENOIC ACID, 2-METHYL-, 9-(ACETYLOXY)- ESTER33854-15-8CHEMBL1998211DTXSID20875393NSC135020[(5Z,10Z)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026114
Tcmid
7552
Tcm Id
20011226054446
Pub Chem
1187015425458269
Tcmbank
TCMBANKIN017082
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-7-11(2)21(25)28-18-8-12(3)16(24)10-17(27-15(6)23)13(4)9-19-20(18)14(5)22(26)29-19/h7-9,16-20,24H,5,10H2,1-4,6H3/b11-7-,12-8-,13-9-
Mol Wt
404.4590000000002
Smiles
CC=C(C)C(=O)OC1C=C(C(CC(C(=CC2C1C(=C)C(=O)O2)C)OC(=O)C)O)C
Mol Log P
2.551100000000001
In Ch Ikey
LVPCBECJXWCROK-PFVBFNHDSA-N
Num Hdonors
1
Drug Likeness
0.334
Num Hacceptors
7
Isomeric Smiles
C/C=C(/C)\C(=O)OC1/C=C(\C(CC(/C(=C\C2C1C(=C)C(=O)O2)/C)OC(=O)C)O)/C
Canonical Smiles
CC=C(C)C(=O)OC1C=C(C(CC(C(=CC2C1C(=C)C(=O)O2)C)OC(=O)C)O)C
Herb Alias Names
33854-15-8[(5Z,10Z)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoateNSC135020CHEMBL1998211DTXSID20875393NSC-1350202-BUTENOIC ACID, 2-METHYL-, 9-(ACETYLOXY)- ESTER
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
3