Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18899
- Core Entity Id
- 24186
- Source Entity Count
- 1
- Preferred Name
- Eupaserrin
- Name En
- Pubchem Id
- 118701548
- Smiles Canonical
- CC=C(COC(=O)C)C(=O)OC1CC(=CC(CC(=CC2C1C(=C)C(=O)O2)C)O)C
- Molecular Formula
- C22H28O7
- Molecular Weight
- 404.4590
- Inchikey
- WTROTTYFRJDSKY-QKGVNLGISA-N
- Inchi
- InChI=1S/C22H28O7/c1-6-16(11-27-15(5)23)22(26)29-19-10-13(3)8-17(24)7-12(2)9-18-20(19)14(4)21(25)28-18/h6,8-9,17-20,24H,4,7,10-11H2,1-3,5H3/b12-9+,13-8+,16-6-/t17-,18+,19+,20-/m0/s1
- Isomeric Smiles
- C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C/C(=C/[C@H](C/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
- Cas Id
- Ob Score
- Mol Logp
- 2.5527
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupaserrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupaserrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupaserrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupaserrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Butenoic acid, 2-[(acetyloxy)methyl]-, 2,3,3a,4,5,8,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, [3aR-[3aR*,4R*(Z),6E,8S*,10E,11aR*]]-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-[(acetyloxy)methyl]-, 2,3,3a,4,5,8,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, [3aR-[3aR*,4R*(Z),6E,8S*,10E,11aR*]]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50586765
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50586765
Role
alias
Source
HERB_v2
Preferred
No
Name
C09436
Role
alias
Source
HERB_v2
Preferred
No
Name
C09436
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4931
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4931
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5075131
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5075131
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201098882
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201098882
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106562
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106562
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Butenoic acid, 2-[(acetyloxy)methyl]-, 2,3,3a,4,5,8,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, [3aR-[3aR*,4R*(Z),6E,8S*,10E,11aR*]]-BDBM50586765C09436CHEBI:4931CHEMBL5075131DTXSID201098882Q27106562[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026144
Tcmid
7580
Tcm Id
21132246384437
Pub Chem
1187015485281457
Tcmbank
TCMBANKIN003858
Etcm Ingredient
Eupaserrin
Itcmdb Generated
ITX-INGREDIENT-EA0E7AB50979
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O7/c1-6-16(11-27-15(5)23)22(26)29-19-10-13(3)8-17(24)7-12(2)9-18-20(19)14(4)21(25)28-18/h6,8-9,17-20,24H,4,7,10-11H2,1-3,5H3/b12-9+,13-8+,16-6-/t17-,18+,19+,20-/m0/s1
Mol Wt
404.4590000000002
Smiles
CC=C(COC(=O)C)C(=O)OC1CC(=CC(CC(=CC2C1C(=C)C(=O)O2)C)O)C
Mol Log P
2.552700000000001
In Ch Ikey
WTROTTYFRJDSKY-QKGVNLGISA-N
Num Hdonors
1
Drug Likeness
0.333
Num Hacceptors
7
Isomeric Smiles
C/C=C(/COC(=O)C)\C(=O)O[C@@H]1C/C(=C/[C@H](C/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
Canonical Smiles
CC=C(COC(=O)C)C(=O)OC1CC(=CC(CC(=CC2C1C(=C)C(=O)O2)C)O)C
Herb Alias Names
CHEMBL5075131[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoateC09436CHEBI:4931DTXSID2010988822-Butenoic acid, 2-[(acetyloxy)methyl]-, 2,3,3a,4,5,8,9,11a-octahydro-8-hydroxy-6,10-dimethyl-3-methylene-2-oxocyclodeca[b]furan-4-yl ester, [3aR-[3aR*,4R*(Z),6E,8S*,10E,11aR*]]-BDBM50586765Q27106562
Molecular Weight
404.180
Molecular Weight
404.5 g/mol
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Molecular Formula
C22H28O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.333