Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23086
- Core Entity Id
- 28849
- Source Entity Count
- 1
- Preferred Name
- Isovitexin 2''-o-(6'''-(e)-p-coumaroyl)glucoside
- Name En
- Pubchem Id
- 44257727
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O
- Molecular Formula
- C36H36O17
- Molecular Weight
- 740.6670
- Inchikey
- RECLDAGWBWVMCW-FGWNJJALSA-N
- Inchi
- InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+/t23?,24?,28-,29-,31+,32+,33?,34+,35?,36+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1142
- Num H Donors
- 10
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isovitexin 2''-o-(6'''-(e)-p-coumaroyl)glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isovitexin 2''-o-(6'''-(e)-p-coumaroyl)glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isovitexin 2''-o-(6'''-(e)-p-coumaroyl)glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
LMPK12110271
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110271
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
LMPK12110271
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031348
Npass
NPC161728
Tcmid
11771
Pub Chem
44257727
Tcmbank
TCMBANKIN043160
Etcm Ingredient
Isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside
Itcmdb Generated
ITX-INGREDIENT-95F9B882EDCB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+/t23?,24?,28-,29-,31+,32+,33?,34+,35?,36+/m1/s1
Mol Wt
740.6670000000008
Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O
Mol Log P
-0.114200000000001
In Ch Ikey
RECLDAGWBWVMCW-FGWNJJALSA-N
Mol2 Path
/TCM_database/2007_3d_all/11774.mol2
Reference
5181
Num Hdonors
10
Drug Likeness
0.079
Num Hacceptors
17
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OCC2[C@H]([C@@H](C([C@@H](O2)OC3[C@H]([C@@H](C(O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O)O
Herb Alias Names
LMPK12110271
Molecular Weight
740.200
Molecular Weight
740.7 g/mol
Molecular Formula
C36H36O17
Molecular Formula
C36H36O17
Molecular Formula
C36H36O17
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.079