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: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28835
- Core Entity Id
- 35237
- Source Entity Count
- 1
- Preferred Name
- Oxypeucedanin methanolate
- Name En
- Pubchem Id
- 15945061
- Smiles Canonical
- CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC
- Molecular Formula
- C17H18O6
- Molecular Weight
- 318.3250
- Inchikey
- UHENVVIVPZCJOA-CQSZACIVSA-N
- Inchi
- InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3/t14-/m1/s1
- Isomeric Smiles
- CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7039
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxypeucedanin Methanolate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oxypeucedanin Methanolate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxypeucedanin methanolate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxypeucedanin methanolate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxypeucedanin methanolate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxypeucedanin methanolate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-4-[(R)-2-Hydroxy-3-methoxy-3-methylbutoxy]-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-4-[(R)-2-Hydroxy-3-methoxy-3-methylbutoxy]-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Oxypeucedanin methanolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Oxypeucedanin methanolate
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
52939-12-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
52939-12-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1347823
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1347823
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2224P24
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2224P24
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11566
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11566
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574905
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574905
Role
alias
Source
itcmdb_public
Preferred
No
Name
t-O-Methyl Oxypeucedanin hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
t-O-Methyl Oxypeucedanin hydrate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白芷BAI ZHIDahurian Angelica(+)-4-[(R)-2-Hydroxy-3-methoxy-3-methylbutoxy]-7H-furo[3,2-g][1]benzopyran-7-one(+)-Oxypeucedanin methanolate4-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]furo[3,2-g]chromen-7-one52939-12-5CHEMBL1347823HMS2224P24HY-N11566MLS000574905t-O-Methyl Oxypeucedanin hydrate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038501
Npass
NPC190970
Tcmid
16449
Sym Map
SMIT17065
Tcm Id
20525
Pub Chem
15945061483514
Tcmbank
TCMBANKIN041673
Etcm Ingredient
Oxypeucedanin methanolate
Itcmdb Generated
ITX-INGREDIENT-F6ED62EF3312
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3/t14-/m1/s1
Mol Wt
318.325
Mol Log P
2.703900000000001
Version
v1,v2
In Ch Ikey
UHENVVIVPZCJOA-CQSZACIVSA-N
Suppress
0
Tcm Name
白芷
Tcm Name2
BAI ZHI
Mol2 Path
/TCM_database/2007_3d_all/16460.mol2
Reference
5392
Num Hdonors
1
Tcm Name En
Dahurian Angelica
Drug Likeness
0.728
Num Hacceptors
6
Isomeric Smiles
CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC
Canonical Smiles
CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC
Herb Alias Names
52939-12-5(+)-4-[(R)-2-Hydroxy-3-methoxy-3-methylbutoxy]-7H-furo[3,2-g][1]benzopyran-7-one(+)-Oxypeucedanin methanolate4-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]furo[3,2-g]chromen-7-oneMLS000574905CHEMBL1347823t-O-Methyl Oxypeucedanin hydrateHMS2224P24HY-N11566
Molecular Weight
318.110
Molecular Weight
318.32 g/mol
Molecular Formula
C17H18O6
Molecular Formula
C17H18O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.859
Quantitative Estimate Of Drug Likeness（Qed）
0.728