Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29876
- Core Entity Id
- 36391
- Source Entity Count
- 1
- Preferred Name
- Piceatannol4'-o-(6''-o-galloyl)beta-d-glucopyranoside
- Name En
- Pubchem Id
- 14077412
- Smiles Canonical
- C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
- Molecular Formula
- C27H26O13
- Molecular Weight
- 558.4920
- Inchikey
- WBKDRBRGYHZWCT-XMPPFBFMSA-N
- Inchi
- InChI=1S/C27H26O13/c28-15-5-13(6-16(29)10-15)2-1-12-3-4-20(17(30)7-12)39-27-25(36)24(35)23(34)21(40-27)11-38-26(37)14-8-18(31)22(33)19(32)9-14/h1-10,21,23-25,27-36H,11H2/b2-1+/t21-,23-,24+,25-,27-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1340
- Num H Donors
- 9
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piceatannol 4'-O-(6''-O-galloyl)-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piceatannol4'-o-(6''-o-galloyl)beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piceatannol4'-o-(6''-o-galloyl)beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
116107-19-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
116107-19-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]-2-hydroxyphenyl I(2)-D-glucopyranoside 6-(3,4,5-trihydroxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]-2-hydroxyphenyl I(2)-D-glucopyranoside 6-(3,4,5-trihydroxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201111056
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201111056
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Piceatannol 4'-O-(6''-O-galloyl)-beta-D-glucopyranoside116107-19-84-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]-2-hydroxyphenyl I(2)-D-glucopyranoside 6-(3,4,5-trihydroxybenzoate)DTXSID201111056
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039819
Tcmid
17266
Pub Chem
14077412
Etcm Ingredient
Piceatannol 4'-O-(6''-O-galloyl)-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-6C1FF10120D2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H26O13/c28-15-5-13(6-16(29)10-15)2-1-12-3-4-20(17(30)7-12)39-27-25(36)24(35)23(34)21(40-27)11-38-26(37)14-8-18(31)22(33)19(32)9-14/h1-10,21,23-25,27-36H,11H2/b2-1+/t21-,23-,24+,25-,27-/m1/s1
Mol Wt
558.4920000000004
Mol Log P
1.134000000000003
In Ch Ikey
WBKDRBRGYHZWCT-XMPPFBFMSA-N
Num Hdonors
9
Drug Likeness
0.113
Num Hacceptors
13
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
Herb Alias Names
DTXSID201111056116107-19-84-[(1E)-2-(3,5-Dihydroxyphenyl)ethenyl]-2-hydroxyphenyl I(2)-D-glucopyranoside 6-(3,4,5-trihydroxybenzoate)
Molecular Weight
558.140
Molecular Formula
C27H26O13
Molecular Formula
C27H26O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.113