Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14360
- Core Entity Id
- 19128
- Source Entity Count
- 1
- Preferred Name
- Chrysoeriol 4'-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 14406834
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C22H22O11
- Molecular Weight
- 462.4070
- Inchikey
- XEZXZKDKCCSHBV-MIUGBVLSSA-N
- Inchi
- InChI=1S/C22H22O11/c1-30-15-4-9(14-7-12(26)18-11(25)5-10(24)6-16(18)31-14)2-3-13(15)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0585
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysoeriol 4'-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chrysoeriol 4'-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysoeriol 4'-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CHEMBL486596
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486596
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Chrysoeriol 4'-O--beta-D-glucopyranosideCHEMBL486596
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020459
Npass
NPC88023
Tcmid
3608
Sym Map
SMIT14659
Pub Chem
14406834
Etcm Ingredient
Chrysoeriol 4'-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-CF3C2CD5CF30
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O11/c1-30-15-4-9(14-7-12(26)18-11(25)5-10(24)6-16(18)31-14)2-3-13(15)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Mol Wt
462.4070000000001
Mol Log P
0.05849999999999944
In Ch Ikey
XEZXZKDKCCSHBV-MIUGBVLSSA-N
Num Hdonors
6
Drug Likeness
0.302
Num Hacceptors
11
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
CHEMBL486596
Molecular Weight
462.120
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.302