Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28755
- Core Entity Id
- 35148
- Source Entity Count
- 1
- Preferred Name
- Ostruhol
- Name En
- Pubchem Id
- 51900595
- Smiles Canonical
- CC=C(C)C(=O)OC(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O
- Molecular Formula
- C21H22O7
- Molecular Weight
- 386.4000
- Inchikey
- WXULKGXQMWVWMP-AVHYGJPMSA-N
- Inchi
- InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5669
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ostruhol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ostruhol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ostruhol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ostruhol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
厚果当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU GUO DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thickfruit Angelica*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(R,Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy)butan-2-yl 2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(R,Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy)butan-2-yl 2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
厚果当归HOU GUO DANG GUIThickfruit Angelica*(R,Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy)butan-2-yl 2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038394
Npass
NPC299961
Tcmid
16252
Pub Chem
51900595
Tcmbank
TCMBANKIN038322
Etcm Ingredient
Ostruhol
Itcmdb Generated
ITX-INGREDIENT-8430D9493DB3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m0/s1
Mol Wt
386.4000000000001
Mol Log P
3.566900000000003
In Ch Ikey
WXULKGXQMWVWMP-AVHYGJPMSA-N
Tcm Name
厚果当归
Tcm Name2
HOU GUO DANG GUI
Mol2 Path
/TCM_database/2007_3d_all/16263.mol2
Reference
1035, 2847, 2848, 2849, 2850, 2851,2852, 2853, 2855
Num Hdonors
1
Tcm Name En
Thickfruit Angelica*
Drug Likeness
0.393
Num Hacceptors
7
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O
Canonical Smiles
CC=C(C)C(=O)OC(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C(C)(C)O
Herb Alias Names
(R,Z)-3-Hydroxy-3-methyl-1-((7-oxo-7H-furo[3,2-g]chromen-4-yl)oxy)butan-2-yl 2-methylbut-2-enoate
Molecular Weight
386.140
Molecular Formula
C21H22O7
Molecular Formula
C21H22O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.125
Quantitative Estimate Of Drug Likeness（Qed）
0.393