Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13168
- Core Entity Id
- 17805
- Source Entity Count
- 1
- Preferred Name
- Bungeiside b
- Name En
- Bungeiside B
- Pubchem Id
- 127689
- Smiles Canonical
- CC(=O)C1=C(C=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C14H18O8
- Molecular Weight
- 314.2900
- Inchikey
- UEIZKRYEGCOJBJ-RKQHYHRCSA-N
- Inchi
- InChI=1S/C14H18O8/c1-6(16)8-3-2-7(17)4-9(8)21-14-13(20)12(19)11(18)10(5-15)22-14/h2-4,10-15,17-20H,5H2,1H3/t10-,11-,12+,13-,14-/m1/s1
- Isomeric Smiles
- CC(=O)C1=C(C=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.2265
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bungeiside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bungeiside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bungeiside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bungeiside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白首乌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI SHOU WU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bunge Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(2-(beta-D-Glucopyranosyloxy)-4-hydroxyphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-(beta-D-Glucopyranosyloxy)-4-hydroxyphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
149561-88-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
149561-88-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2-O-Glucosyl-4-hydroxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-O-Glucosyl-4-hydroxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Bungeiside-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bungeiside-B
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID2086828
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID2086828
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40164337
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40164337
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(2-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(2-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白首乌BAI SHOU WUBunge Swallowwort1-(2-(beta-D-Glucopyranosyloxy)-4-hydroxyphenyl)ethanone1-(4-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanone1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone149561-88-62-O-Glucosyl-4-hydroxyacetophenoneBungeiside-BDTXCID2086828DTXSID40164337Ethanone, 1-(2-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019025
Npass
NPC276578
Tcmid
2748
Pub Chem
127689
Tcmbank
TCMBANKIN041680
Etcm Ingredient
Bungeiside B
Itcmdb Generated
ITX-INGREDIENT-0C27198535CF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H18O8/c1-6(16)8-3-2-7(17)4-9(8)21-14-13(20)12(19)11(18)10(5-15)22-14/h2-4,10-15,17-20H,5H2,1H3/t10-,11-,12+,13-,14-/m1/s1
Mol Wt
314.29
Mol Log P
-1.2265
In Ch Ikey
UEIZKRYEGCOJBJ-RKQHYHRCSA-N
Tcm Name
白首乌
Tcm Name2
BAI SHOU WU
Mol2 Path
/TCM_database/2007_3d_all/02748.mol2
Reference
660
Num Hdonors
5
Tcm Name En
Bunge Swallowwort
Drug Likeness
0.436
Num Hacceptors
8
Isomeric Smiles
CC(=O)C1=C(C=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
CC(=O)C1=C(C=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
Bungeiside-B149561-88-62-O-Glucosyl-4-hydroxyacetophenone1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanoneDTXSID401643371-(2-(beta-D-Glucopyranosyloxy)-4-hydroxyphenyl)ethanoneEthanone, 1-(2-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-1-(4-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanoneDTXCID2086828
Molecular Weight
314.100
Molecular Weight
314.29 g/mol
Molecular Formula
C14H18O8
Molecular Formula
C14H18O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.436