ITCMDBv1
IngredientID 5220

Isoepoxypteryxin

C21H22O8

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5220
Core Entity Id
8990
Source Entity Count
1
Preferred Name
Isoepoxypteryxin
Name En
Pubchem Id
442130
Smiles Canonical
CC1C(O1)(C)C(=O)OC2C(C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C
Molecular Formula
C21H22O8
Molecular Weight
402.3990
Inchikey
JATBXVRRSYYPIL-SKGLXBPESA-N
Inchi
InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10?,17-,18-,21?/m1/s1
Isomeric Smiles
CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
2.6574
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.4380
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-Acetoxy-3',4'-Dihydroseselin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-Acetoxy-3',4'-Dihydroseselin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydro-seselin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3'r,4'r)-3'-epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3'r,4'r)-3'-epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoepoxypteryxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoepoxypteryxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoepoxypteryxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoepoxypteryxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
施氏当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI SHI DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shkioki Angelica*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin
Role
alias
Source
HERB_v2
Preferred
No
Name
11350-35-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
11350-35-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C09262
Role
alias
Source
HERB_v2
Preferred
No
Name
C09262
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL69235
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL69235
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60331746
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331746
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoepoxypteryxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoepoxypteryxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105271
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105271
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2,3-dimethyloxirane-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2,3-dimethyloxirane-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3'R,4'R)-3'-Epoxyangeloyloxy-4'-Acetoxy-3',4'-Dihydroseselin(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydro-seselin施氏当归SHI SHI DANG GUIShkioki Angelica*11350-35-9C09262CHEBI:192CHEMBL69235DTXSID60331746Q27105271[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2,3-dimethyloxirane-2-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009524HBIN030711
Npass
NPC476457
Tcmid
11409257877053
Sym Map
SMIT19812
Tcm Id
107481678916790
Pub Chem
442130
Tcmbank
TCMBANKIN006146TCMBANKIN012045TCMBANKIN060315
Etcm Ingredient
(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydro-seselinIsoepoxypteryxin
Itcmdb Generated
ITX-INGREDIENT-1688FC1ECA31ITX-INGREDIENT-8D0CC39398A8ITX-INGREDIENT-A9CB1EF12ADEITX-INGREDIENT-BF085D106DEDITX-INGREDIENT-F98B67764695

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10?,17-,18-,21?/m1/s1
Mol Wt
402.3990000000002
Smiles
CC1C(O1)(C)C(=O)OC2C(C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C
Mol Log P
2.657400000000001
Version
v2
In Ch Ikey
JATBXVRRSYYPIL-SKGLXBPESA-N
Suppress
0
Tcm Name
分叉当归施氏当归
Tcm Name2
FEN CHA DANG GUISHI SHI DANG GUI
Mol2 Path
/TCM_database/2007_3d_all/07054.mol2/TCM_database/2007_3d_all/11412.mol2
Reference
4454658
Num Hdonors
0
Tcm Name En
Furcate Angelica*Shkioki Angelica*
Drug Likeness
0.438
Num Hacceptors
8
Isomeric Smiles
CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C
Canonical Smiles
CC1C(O1)(C)C(=O)OC2C(C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C
Herb Alias Names
CHEBI:19211350-35-9[(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2,3-dimethyloxirane-2-carboxylateIsoepoxypteryxinC09262CHEMBL69235DTXSID60331746Q27105271
Molecular Weight
402.130
Molecular Weight
402.4 g/mol
Molecular Formula
C21H22O8
Molecular Formula
C21H22O8
Molecular Formula
C21H22O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.0370.042
Quantitative Estimate Of Drug Likeness（Qed）
0.438