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
- 18897
- Core Entity Id
- 24184
- Source Entity Count
- 1
- Preferred Name
- Euparotin
- Name En
- Pubchem Id
- 118701546
- Smiles Canonical
- CC=C(C)C(=O)OC1CC2(CO2)C3C(C=C(C3(C4C1C(=C)C(=O)O4)O)C)O
- Molecular Formula
- C20H24O7
- Molecular Weight
- 376.4050
- Inchikey
- ADBOAFOIAMBXJT-WBNZXOOCSA-N
- Inchi
- InChI=1S/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/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)O
- Cas Id
- Ob Score
- Mol Logp
- 0.8030
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Euparotin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Euparotin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Euparotin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Euparotin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
euparotin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2a(2)R,3aR,4R,6aR,7R,9aS,9bS)-3,3a,4,5,6a,7,9a,9b-Octahydro-7,9a-dihydroxy-9-methyl-3-methylene-2-oxospiro[azuleno[4,5-b]furan-6(2H),2a(2)-oxiran]-4-yl (2Z)-2-methyl-2-butenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2a(2)R,3aR,4R,6aR,7R,9aS,9bS)-3,3a,4,5,6a,7,9a,9b-Octahydro-7,9a-dihydroxy-9-methyl-3-methylene-2-oxospiro[azuleno[4,5-b]furan-6(2H),2a(2)-oxiran]-4-yl (2Z)-2-methyl-2-butenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09434
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09434
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4929
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4929
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518194
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID401099086
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401099086
Role
alias
Source
HERB_v2
Preferred
No
Name
EUPAROTIN
Role
alias
Source
TCMBank
Preferred
No
Name
Q27106559
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106559
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2a(2)R,3aR,4R,6aR,7R,9aS,9bS)-3,3a,4,5,6a,7,9a,9b-Octahydro-7,9a-dihydroxy-9-methyl-3-methylene-2-oxospiro[azuleno[4,5-b]furan-6(2H),2a(2)-oxiran]-4-yl (2Z)-2-methyl-2-butenoateC09434CHEBI:4929CHEMBL518194DTXSID401099086Q27106559
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026142
Tcmid
7578
Sym Map
SMIT15356
Tcm Id
246364439
Pub Chem
1187015465281455
Tcmbank
TCMBANKIN029846
Etcm Ingredient
Euparotin
Itcmdb Generated
ITX-INGREDIENT-3CD5799BBFA7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19+,20-/m1/s1
Mol Wt
376.4050000000001
Smiles
CC=C(C)C(=O)OC1CC2(CO2)C3C(C=C(C3(C4C1C(=C)C(=O)O4)O)C)O
Mol Log P
0.8029999999999999
Version
v1,v2
In Ch Ikey
ADBOAFOIAMBXJT-WBNZXOOCSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.318
Num Hacceptors
7
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)O
Canonical Smiles
CC=C(C)C(=O)OC1CC2(CO2)C3C(C=C(C3(C4C1C(=C)C(=O)O4)O)C)O
Herb Alias Names
C09434CHEBI:4929DTXSID401099086Q27106559(2a(2)R,3aR,4R,6aR,7R,9aS,9bS)-3,3a,4,5,6a,7,9a,9b-Octahydro-7,9a-dihydroxy-9-methyl-3-methylene-2-oxospiro[azuleno[4,5-b]furan-6(2H),2a(2)-oxiran]-4-yl (2Z)-2-methyl-2-butenoate
Molecular Weight
376.150
Molecular Weight
376.4 g/mol
Molecule Formula
C20H24O7
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.395
Quantitative Estimate Of Drug Likeness（Qed）
0.318