Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13009
- Core Entity Id
- 17629
- Source Entity Count
- 1
- Preferred Name
- Breynioside a
- Name En
- Pubchem Id
- 11176815
- Smiles Canonical
- C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)O)O)O)O
- Molecular Formula
- C19H20O9
- Molecular Weight
- 392.3600
- Inchikey
- FTFZXPBVBBJTHV-OGJJZOIMSA-N
- Inchi
- InChI=1S/C19H20O9/c20-11-3-1-10(2-4-11)18(25)26-9-14-15(22)16(23)17(24)19(28-14)27-13-7-5-12(21)6-8-13/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1412
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Breynioside A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Breynioside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Breynioside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Breynioside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Breynioside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Breynioside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
药用黑面神叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAO YONG HEI MIAN SHEN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Breynia Leaf*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ACon1_002173
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_002173
Role
alias
Source
HERB_v2
Preferred
No
Name
BRD-K65223912-001-01-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRD-K65223912-001-01-0
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00179757-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00179757-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00179757-02![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00179757-02![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00097380
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00097380
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-yl]methyl 4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-yl]methyl 4-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
药用黑面神叶YAO YONG HEI MIAN SHEN YEMedicinal Breynia Leaf*ACon1_002173BRD-K65223912-001-01-0NCGC00179757-01NCGC00179757-02![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoateNS00097380[(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-yl]methyl 4-hydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018846
Tcmid
2611
Sym Map
SMIT22692
Pub Chem
11176815
Tcmbank
TCMBANKIN050060
Etcm Ingredient
Breynioside A
Itcmdb Generated
ITX-INGREDIENT-1BFFFD248EE2ITX-INGREDIENT-CE1D8C982148
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H20O9/c20-11-3-1-10(2-4-11)18(25)26-9-14-15(22)16(23)17(24)19(28-14)27-13-7-5-12(21)6-8-13/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m1/s1
Mol Wt
392.36
Mol Log P
0.1411999999999994
Version
v2
In Ch Ikey
FTFZXPBVBBJTHV-OGJJZOIMSA-N
Suppress
0
Tcm Name
药用黑面神叶
Tcm Name2
YAO YONG HEI MIAN SHEN YE
Mol2 Path
/TCM_database/2007_3d_all/02611.mol2
Reference
2583
Num Hdonors
5
Tcm Name En
Medicinal Breynia Leaf*
Drug Likeness
0.449
Num Hacceptors
9
Isomeric Smiles
C1=CC(=CC=C1C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)O)O)O)O
Herb Alias Names
ACon1_002173NCGC00179757-01NS00097380BRD-K65223912-001-01-0[(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(4-hydroxyphenoxy)tetrahydropyran-2-yl]methyl 4-hydroxybenzoateNCGC00179757-02![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate
Molecular Weight
392.110
Molecular Weight
392.4 g/mol
Molecular Formula
C19H20O9
Molecular Formula
C19H20O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.449