Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12601
- Core Entity Id
- 17176
- Source Entity Count
- 1
- Preferred Name
- Betuletol
- Name En
- Pubchem Id
- 5459196
- Smiles Canonical
- COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
- Molecular Formula
- C17H14O7
- Molecular Weight
- 330.2920
- Inchikey
- MSLBFGWANLXSOK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5940
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Betuletol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Betuletol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Betuletol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Betuletol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Betuletol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Betuletol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
粗硬毛滇紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU YING MAO DIAN ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hispid Onosma*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
35214-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
35214-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6,4'-Dimethoxy-3,5,7-trihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,4'-Dimethoxy-3,5,7-trihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
Beturetol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beturetol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL311155
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL311155
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70420059
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70420059
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12112871
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12112871
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-641548
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC641548
Role
alias
Source
HERB_v2
Preferred
No
Name
Oprea1_748279
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_748279
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
粗硬毛滇紫草CU YING MAO DIAN ZI CAOHispid Onosma*35214-88-16,4'-Dimethoxy-3,5,7-trihydroxyflavoneBeturetolCHEMBL311155DTXSID70420059LMPK12112871NSC-641548NSC641548Oprea1_748279
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018372
Npass
NPC44079
Tcmid
2330
Sym Map
SMIT22610
Pub Chem
5459196
Tcmbank
TCMBANKIN040527
Etcm Ingredient
Betuletol
Itcmdb Generated
ITX-INGREDIENT-820DAC7C104CITX-INGREDIENT-DAEEB45A67BD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3
Mol Wt
330.292
Mol Log P
2.594000000000001
Version
v2
In Ch Ikey
MSLBFGWANLXSOK-UHFFFAOYSA-N
Suppress
0
Tcm Name
粗硬毛滇紫草
Tcm Name2
CU YING MAO DIAN ZI CAO
Mol2 Path
/TCM_database/2007_3d_all/02330.mol2
Reference
660, 4490
Num Hdonors
3
Tcm Name En
Hispid Onosma*
Drug Likeness
0.677
Num Hacceptors
7
Isomeric Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
Canonical Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O
Herb Alias Names
NSC6415486,4'-Dimethoxy-3,5,7-trihydroxyflavone35214-88-1BeturetolOprea1_748279CHEMBL311155DTXSID70420059LMPK12112871NSC-641548
Molecular Weight
330.070
Molecular Weight
330.29 g/mol
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.075
Quantitative Estimate Of Drug Likeness（Qed）
0.677