Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 9Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22853
- Core Entity Id
- 28586
- Source Entity Count
- 1
- Preferred Name
- Isoponcimarin
- Name En
- Pubchem Id
- 49767686
- Smiles Canonical
- CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C
- Molecular Formula
- C19H22O5
- Molecular Weight
- 330.3800
- Inchikey
- GQNWYSYOSQOHAT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3
- Isomeric Smiles
- CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C
- Cas Id
- 59176-65-7
- Ob Score
- 63.2776
- Mol Logp
- 3.1168
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoponcimarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoponcimarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoponcimarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoponcimarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isoponcimarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
枸橘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Trifoliate-orange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-[(3,3-dimethyloxiranyl)methoxy]-8-(3-methyl-2-oxobutyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-[(3,3-dimethyloxiranyl)methoxy]-8-(3-methyl-2-oxobutyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
59176-65-7
Role
alias
Source
HERB_v2
Preferred
No
Name
59176-65-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(3,3-Dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxobutyl)-2h-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(3,3-Dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxobutyl)-2h-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxo-butyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxo-butyl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-307251
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-307251
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枸橘GOU JUTrifoliate-orange2H-1-Benzopyran-2-one, 7-[(3,3-dimethyloxiranyl)methoxy]-8-(3-methyl-2-oxobutyl)-59176-65-77-[(3,3-Dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxobutyl)-2h-1-benzopyran-2-one7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxo-butyl)chromen-2-oneDB-307251
Cross References
Trusted external identifiers retained for this final record.
Cas
59176-65-7
Herb
HBIN031049
Npass
NPC67214
Tcmid
11608
Tcmsp
MOL013436
Sym Map
SMIT14084
Tcm Id
3366
Pub Chem
49767686
Tcmbank
TCMBANKIN040739
Etcm Ingredient
isoponcimarin
Itcmdb Generated
ITX-INGREDIENT-3CF1EB067210
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3
Mol Wt
330.3800000000001
Cas Id
59176-65-7
Mol Log P
3.116800000000001
Version
v1,v2
In Ch Ikey
GQNWYSYOSQOHAT-UHFFFAOYSA-N
Ob Score
63.277663.2776001763.278
Suppress
0
Tcm Name
枸橘
Tcm Name2
GOU JU
Mol2 Path
/TCM_database/2007_3d_all/11611.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Trifoliate-orange
Drug Likeness
0.601
Num Hacceptors
5
Isomeric Smiles
CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C
Molecule Weight
330.41
Canonical Smiles
CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C
Herb Alias Names
59176-65-7DB-3072512H-1-Benzopyran-2-one, 7-[(3,3-dimethyloxiranyl)methoxy]-8-(3-methyl-2-oxobutyl)-7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxo-butyl)chromen-2-one7-[(3,3-Dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxobutyl)-2h-1-benzopyran-2-one
Molecular Weight
330.150
Molecular Weight
330.38
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.077
Quantitative Estimate Of Drug Likeness（Qed）
0.601