Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22912
- Core Entity Id
- 28653
- Source Entity Count
- 1
- Preferred Name
- Isorhamnetin-3-arabinoglucoside
- Name En
- Pubchem Id
- 5318640
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(CO5)O)O)O)O)O)O
- Molecular Formula
- C27H30O16
- Molecular Weight
- 610.5210
- Inchikey
- ZQJYNVLDGVALIX-NWIHFCHZSA-N
- Inchi
- InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)30)23-25(19(34)17-12(31)5-10(29)6-15(17)40-23)43-27-22(37)20(35)24(16(7-28)41-27)42-26-21(36)18(33)13(32)8-39-26/h2-6,13,16,18,20-22,24,26-33,35-37H,7-8H2,1H3/t13-,16-,18+,20-,21-,22-,24-,26?,27+/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
- Cas Id
- Ob Score
- 7.2559
- Mol Logp
- -1.7726
- Num H Donors
- 9
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isorhamnetin-3-Arabinoglucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isorhamnetin-3-arabinoglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isorhamnetin-3-arabinoglucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isorhamnetin-3-arabinoglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isorhamnetin-3-arabinoglucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSX4F
Role
alias
Source
TCMBank
Preferred
No
Name
isorhamnetin-3-arabinoglucoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-oneAC1NSX4F
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031122
Npass
NPC173208
Tcmid
11647
Tcmsp
MOL011066
Sym Map
SMIT01026
Pub Chem
5318640
Tcmbank
TCMBANKIN009659
Etcm Ingredient
Isorhamnetin-3-arabinoglucoside
Itcmdb Generated
ITX-INGREDIENT-8A2835880DB8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)30)23-25(19(34)17-12(31)5-10(29)6-15(17)40-23)43-27-22(37)20(35)24(16(7-28)41-27)42-26-21(36)18(33)13(32)8-39-26/h2-6,13,16,18,20-22,24,26-33,35-37H,7-8H2,1H3/t13-,16-,18+,20-,21-,22-,24-,26?,27+/m1/s1
Mol Wt
610.5210000000005
Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(CO5)O)O)O)O)O)O
Mol Log P
-1.772600000000001
Version
v1,v2
In Ch Ikey
ZQJYNVLDGVALIX-NWIHFCHZSA-N
Ob Score
7.2558787.2558784697.256
Suppress
0
Num Hdonors
9
Drug Likeness
0.143
Num Hacceptors
16
Isomeric Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
Molecule Weight
610.57
Canonical Smiles
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(CO5)O)O)O)O)O)O
Molecular Weight
610.150
Molecular Weight
610.57
Molecule Formula
C27H30O16
Molecular Formula
C27H30O16
Molecular Formula
C27H30O16
Molecular Formula
C27H30O16
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.143