Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18881
- Core Entity Id
- 24166
- Source Entity Count
- 1
- Preferred Name
- Eupahyssopin
- Name En
- Pubchem Id
- 118701545
- Smiles Canonical
- CC1=CCCC2(C(O2)C3C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O3)CO
- Molecular Formula
- C20H26O7
- Molecular Weight
- 378.4210
- Inchikey
- CWNJPEXNWXFLHM-RAMABSIPSA-N
- Inchi
- InChI=1S/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5+,12-6+/t14-,15-,16+,17-,20+/m1/s1
- Isomeric Smiles
- C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.1947
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupahyssopin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupahyssopin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupahyssopin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupahyssopin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
57718-77-1
Role
alias
Source
HERB_v2
Preferred
No
Name
57718-77-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4928
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4928
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3276960
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3276960
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106558
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106558
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,4S,7E,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,4S,7E,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
57718-77-1CHEBI:4928CHEMBL3276960Q27106558[(1S,2R,4S,7E,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026128
Tcmid
7565
Tcm Id
24633246344440
Pub Chem
1187015455281454
Tcmbank
TCMBANKIN028982
Etcm Ingredient
Eupahyssopin
Itcmdb Generated
ITX-INGREDIENT-B2FBB97C51EC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5+,12-6+/t14-,15-,16+,17-,20+/m1/s1
Mol Wt
378.4210000000002
Smiles
CC1=CCCC2(C(O2)C3C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O3)CO
Mol Log P
1.1947
In Ch Ikey
CWNJPEXNWXFLHM-RAMABSIPSA-N
Num Hdonors
2
Drug Likeness
0.328
Num Hacceptors
7
Isomeric Smiles
C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O3)CO
Canonical Smiles
CC1=CCCC2(C(O2)C3C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O3)CO
Herb Alias Names
CHEBI:4928[(1S,2R,4S,7E,10R,11R)-4-(hydroxymethyl)-8-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-methylbut-2-enoate57718-77-1CHEMBL3276960Q27106558
Molecular Weight
378.170
Molecular Weight
378.4 g/mol
Molecular Formula
C20H26O7
Molecular Formula
C20H26O7
Molecular Formula
C20H26O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.145
Quantitative Estimate Of Drug Likeness（Qed）
0.254