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
- 18902
- Core Entity Id
- 24189
- Source Entity Count
- 1
- Preferred Name
- Eupatocunin
- Name En
- Pubchem Id
- 11953934
- Smiles Canonical
- CC=C(C)C(=O)OC1C2C(C=C(C(CC=C(C1O)C)OC(=O)C)C)OC(=O)C2=C
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- JWMHJIFDEKQJQY-RQTLWOOHSA-N
- Inchi
- InChI=1S/C22H28O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(27-15(6)23)9-8-12(3)19(20)24/h7-8,10,16-20,24H,5,9H2,1-4,6H3/b11-7-,12-8+,13-10-/t16-,17+,18-,19?,20-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(\[C@H](C/C=C(/C1O)\C)OC(=O)C)/C)OC(=O)C2=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
Eupatocunin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupatocunin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupatocunin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupatocunin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
33853-87-1
Role
alias
Source
HERB_v2
Preferred
No
Name
33853-87-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09437
Role
alias
Source
HERB_v2
Preferred
No
Name
C09437
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4933
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4933
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106564
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106564
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3aS,4S,6E,9S,10Z,11aR)-9-acetyloxy-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aS,4S,6E,9S,10Z,11aR)-9-acetyloxy-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-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.
33853-87-1C09437CHEBI:4933Q27106564[(3aS,4S,6E,9S,10Z,11aR)-9-acetyloxy-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026147
Tcmid
7583
Tcm Id
226094434
Pub Chem
1195393490471603
Tcmbank
TCMBANKIN019122
Etcm Ingredient
Eupatocunin
Itcmdb Generated
ITX-INGREDIENT-D0A1B12861BC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-7-11(2)21(25)29-20-18-14(5)22(26)28-17(18)10-13(4)16(27-15(6)23)9-8-12(3)19(20)24/h7-8,10,16-20,24H,5,9H2,1-4,6H3/b11-7-,12-8+,13-10-/t16-,17+,18-,19?,20-/m0/s1
Mol Wt
404.4590000000002
Smiles
CC=C(C)C(=O)OC1C2C(C=C(C(CC=C(C1O)C)OC(=O)C)C)OC(=O)C2=C
Mol Log P
2.551100000000001
In Ch Ikey
JWMHJIFDEKQJQY-RQTLWOOHSA-N
Num Hdonors
1
Drug Likeness
0.334
Num Hacceptors
7
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(\[C@H](C/C=C(/C1O)\C)OC(=O)C)/C)OC(=O)C2=C
Canonical Smiles
CC=C(C)C(=O)OC1C2C(C=C(C(CC=C(C1O)C)OC(=O)C)C)OC(=O)C2=C
Herb Alias Names
33853-87-1[(3aS,4S,6E,9S,10Z,11aR)-9-acetyloxy-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoateC09437CHEBI:4933Q27106564
Molecular Weight
404.180
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.281
Quantitative Estimate Of Drug Likeness（Qed）
0.334