Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27152
- Core Entity Id
- 33365
- Source Entity Count
- 1
- Preferred Name
- Naringenin-4'-glucoside-7-neohesperidoside
- Name En
- Pubchem Id
- 42607917
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)CO)O)O)O)O)O
- Molecular Formula
- C33H42O19
- Molecular Weight
- 742.6800
- Inchikey
- FHXACOPOJBXRQQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C33H42O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-7,11,17,19-20,22-36,38-45H,8-10H2,1H3
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)CO)O)O)O)O)O
- Cas Id
- Ob Score
- 3.7840
- Mol Logp
- -3.6921
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Naringenin-4'-Glucoside-7-Neohesperidoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Naringenin-4'-glucoside-7-neohesperidoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Naringenin-4'-glucoside-7-neohesperidoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Naringenin-4'-glucoside-7-neohesperidoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Naringenin-4'-glucoside-7-neohesperidoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
LMPK12140254
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12140254
Role
alias
Source
HERB_v2
Preferred
No
Name
Naringenin 4'-glucoside 7-neohesperidoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Naringenin 4'-glucoside 7-neohesperidoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
naringenin-4'-glucoside-7-neohesperidoside
Role
alias
Source
TCMBank
Preferred
No
Name
柚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YOU; YOU(4)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pummelo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
LMPK12140254Naringenin 4'-glucoside 7-neohesperidoside柚YOU; YOU(4)Pummelo
Cross References
Trusted external identifiers retained for this final record.
Cas
17257-21-5
Herb
HBIN036368
Tcmid
15274
Tcmsp
MOL009307
Sym Map
SMIT00927
Pub Chem
42607917
Tcmbank
TCMBANKIN034020TCMBANKIN050760
Etcm Ingredient
Naringenin-4'-glucoside-7-neohesperidoside
Itcmdb Generated
ITX-INGREDIENT-921C58EE267E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C33H42O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-7,11,17,19-20,22-36,38-45H,8-10H2,1H3
Mol Wt
742.6800000000009
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)CO)O)O)O)O)O
Mol Log P
-3.692099999999995
Version
v1,v2
In Ch Ikey
FHXACOPOJBXRQQ-UHFFFAOYSA-N
Ob Score
3.7839727483.7839733.784
Suppress
0
Tcm Name
柚
Tcm Name2
YOU; YOU(4)
Mol2 Path
/TCM_database/2003_3d_all/6155.mol2
Reference
6
Num Hdonors
11
Tcm Name En
Pummelo
Drug Likeness
0.118
Num Hacceptors
19
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)CO)O)O)O)O)O
Molecule Weight
742.75
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)CO)O)O)O)O)O
Herb Alias Names
LMPK12140254Naringenin 4'-glucoside 7-neohesperidoside
Molecular Weight
742.230
Molecular Weight
742.7 g/mol
Molecule Formula
C33H42O19
Molecular Formula
C33H42O19
Molecular Formula
C33H42O19
Molecular Formula
C33H42O19
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.118