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
- 21875
- Core Entity Id
- 27499
- Source Entity Count
- 1
- Preferred Name
- Hypecoumine
- Name En
- Pubchem Id
- 127491
- Smiles Canonical
- C1OC2=C(O1)C3=C(C=C2)C(OC3=O)C4=NC=CC5=CC6=C(C=C54)OCO6
- Molecular Formula
- C19H11NO6
- Molecular Weight
- 349.2980
- Inchikey
- PMPWZNJOVFBHJT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H11NO6/c21-19-15-10(1-2-12-18(15)25-8-22-12)17(26-19)16-11-6-14-13(23-7-24-14)5-9(11)3-4-20-16/h1-6,17H,7-8H2
- Isomeric Smiles
- C1OC2=C(O1)C3=C(C=C2)C(OC3=O)C4=NC=CC5=CC6=C(C=C54)OCO6
- Cas Id
- Ob Score
- Mol Logp
- 2.9520
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hypecoumine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hypecoumine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hypecoumine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hypecoumine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hypecoumine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hypecoumine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
细果角茴香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI GUO JIAO HUI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thinfruit Hypecoum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
100163-16-4
Role
alias
Source
HERB_v2
Preferred
No
Name
100163-16-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
117772-89-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
117772-89-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-5H-furo[3,4-f][1,3]benzodioxol-7-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-5H-furo[3,4-f][1,3]benzodioxol-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-(1,3-Dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e]-1,3-benzodioxol-8(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(1,3-Dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e]-1,3-benzodioxol-8(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(2H-[1,3]Dioxolo[4,5-g]isoquinolin-5-yl)-2H-furo[3,4-e][1,3]benzodioxol-8(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2H-[1,3]Dioxolo[4,5-g]isoquinolin-5-yl)-2H-furo[3,4-e][1,3]benzodioxol-8(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-([1,3]Dioxolo[4,5-g]isoquinolin-5-yl)-[1,3]dioxolo[4,5-e]isobenzofuran-8(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-([1,3]Dioxolo[4,5-g]isoquinolin-5-yl)-[1,3]dioxolo[4,5-e]isobenzofuran-8(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSWSP
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWSP
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-229432
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-229432
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30905236
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30905236
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
细果角茴香XI GUO JIAO HUI XIANGThinfruit Hypecoum100163-16-4117772-89-15-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-5H-furo[3,4-f][1,3]benzodioxol-7-one6-(1,3-Dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e]-1,3-benzodioxol-8(6H)-one6-(2H-[1,3]Dioxolo[4,5-g]isoquinolin-5-yl)-2H-furo[3,4-e][1,3]benzodioxol-8(6H)-one6-([1,3]Dioxolo[4,5-g]isoquinolin-5-yl)-[1,3]dioxolo[4,5-e]isobenzofuran-8(6H)-one6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-oneAC1NSWSPDB-229432DTXSID30905236Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (+)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029821
Tcmid
10879
Sym Map
SMIT15928
Pub Chem
127491
Tcmbank
TCMBANKIN040823
Etcm Ingredient
Hypecoumine
Itcmdb Generated
ITX-INGREDIENT-E47DCCD22969
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H11NO6/c21-19-15-10(1-2-12-18(15)25-8-22-12)17(26-19)16-11-6-14-13(23-7-24-14)5-9(11)3-4-20-16/h1-6,17H,7-8H2
Mol Wt
349.2980000000001
Mol Log P
2.952000000000001
Version
v1,v2
In Ch Ikey
PMPWZNJOVFBHJT-UHFFFAOYSA-N
Suppress
0
Tcm Name
细果角茴香
Tcm Name2
XI GUO JIAO HUI XIANG
Mol2 Path
/TCM_database/2007_3d_all/10880.mol2
Reference
37, 1521
Num Hdonors
0
Tcm Name En
Thinfruit Hypecoum
Drug Likeness
0.625
Num Hacceptors
7
Isomeric Smiles
C1OC2=C(O1)C3=C(C=C2)C(OC3=O)C4=NC=CC5=CC6=C(C=C54)OCO6
Canonical Smiles
C1OC2=C(O1)C3=C(C=C2)C(OC3=O)C4=NC=CC5=CC6=C(C=C54)OCO6
Herb Alias Names
100163-16-4117772-89-16-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one6-(1,3-Dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e]-1,3-benzodioxol-8(6H)-oneDTXSID30905236Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (+)-DB-2294326-([1,3]Dioxolo[4,5-g]isoquinolin-5-yl)-[1,3]dioxolo[4,5-e]isobenzofuran-8(6H)-one6-(2H-[1,3]Dioxolo[4,5-g]isoquinolin-5-yl)-2H-furo[3,4-e][1,3]benzodioxol-8(6H)-one
Molecular Weight
349.060
Molecular Weight
349.3 g/mol
Molecule Formula
C19H11NO6
Molecular Formula
C19H11NO6
Molecular Formula
C19H11NO6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.409
Quantitative Estimate Of Drug Likeness（Qed）
0.559