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
- 13170
- Core Entity Id
- 17807
- Source Entity Count
- 1
- Preferred Name
- Bungeiside d
- Name En
- Pubchem Id
- 127687
- Smiles Canonical
- CC(=O)C1=C(C=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O
- Molecular Formula
- C19H26O12
- Molecular Weight
- 446.4050
- Inchikey
- YKOIOWJTRVFMHP-BMVMOQKNSA-N
- Inchi
- InChI=1S/C19H26O12/c1-7(20)9-3-2-8(4-10(9)21)30-19-17(27)15(25)14(24)12(31-19)6-29-18-16(26)13(23)11(22)5-28-18/h2-4,11-19,21-27H,5-6H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1
- Isomeric Smiles
- CC(=O)C1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7632
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bungeiside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bungeiside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bungeiside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bungeiside d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxyphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
149475-54-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
149475-54-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4-O-Priverosyl-2-hydroxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-O-Priverosyl-2-hydroxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bungeiside-D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bungeiside-D
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID9086770
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID9086770
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20164279
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20164279
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(2-hydroxy-4-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)phenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(2-hydroxy-4-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)phenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxyphenyl)ethanone1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone149475-54-74-O-Priverosyl-2-hydroxyacetophenoneBungeiside-DDTXCID9086770DTXSID20164279Ethanone, 1-(2-hydroxy-4-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)phenyl)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019027
Npass
NPC230767
Tcmid
2750
Pub Chem
127687
Tcmbank
TCMBANKIN044493
Etcm Ingredient
Bungeiside D
Itcmdb Generated
ITX-INGREDIENT-CA6196D33545
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H26O12/c1-7(20)9-3-2-8(4-10(9)21)30-19-17(27)15(25)14(24)12(31-19)6-29-18-16(26)13(23)11(22)5-28-18/h2-4,11-19,21-27H,5-6H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1
Mol Wt
446.4050000000001
Smiles
CC(=O)C1=C(C=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O
Mol Log P
-2.763199999999999
In Ch Ikey
YKOIOWJTRVFMHP-BMVMOQKNSA-N
Mol2 Path
/TCM_database/2007_3d_all/02750.mol2
Reference
660
Num Hdonors
7
Drug Likeness
0.223
Num Hacceptors
12
Isomeric Smiles
CC(=O)C1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)O
Canonical Smiles
CC(=O)C1=C(C=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O
Herb Alias Names
Bungeiside-D149475-54-74-O-Priverosyl-2-hydroxyacetophenone1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanoneDTXSID20164279Ethanone, 1-(2-hydroxy-4-((6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)phenyl)-1-(2-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxyphenyl)ethanoneDTXCID9086770
Molecular Weight
446.140
Molecular Weight
446.4 g/mol
Molecular Formula
C19H26O12
Molecular Formula
C19H26O12
Molecular Formula
C19H26O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.223