ITCMDBv1
IngredientID 31394

Quercetin-3-rutinoside-7-glucoside

C33H40O21

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31394
Core Entity Id
38082
Source Entity Count
1
Preferred Name
Quercetin-3-rutinoside-7-glucoside
Name En
Pubchem Id
10190763
Smiles Canonical
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
Molecular Formula
C33H40O21
Molecular Weight
772.6620
Inchikey
SPUFXPFDJYNCFD-YQJBXTIASA-N
Inchi
InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-4.2140
Num H Donors
13
Num H Acceptors
21
Num Rotatable Bonds
9
Drug Likeness
0.0920
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Quercetin-3-Rutinoside-7-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-rutinoside-7-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-rutinoside-7-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quercetin-3-rutinoside-7-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
骨节草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GU JIE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Marsh Horsetail
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
30311-61-6
Role
alias
Source
HERB_v2
Preferred
No
Name
30311-61-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10184406
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10184406
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavone, 3,3',4',5,7-pentahydroxy-, 3-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside) 7-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavone, 3,3',4',5,7-pentahydroxy-, 3-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside) 7-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10407
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10407
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-O-rutinoside-7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-O-rutinoside-7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-rhamnoglucoside 7-beta-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-rhamnoglucoside 7-beta-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-rutinoside 7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-rutinoside 7-glucoside (Morkotin A)
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-rutinoside 7-glucoside (Morkotin A)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-rutinoside-7-glucoside
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

骨节草GU JIE CAOMarsh Horsetail2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one30311-61-6DTXSID10184406Flavone, 3,3',4',5,7-pentahydroxy-, 3-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside) 7-beta-D-glucopyranosideHY-N10407Quercetin 3-O-rutinoside-7-O-glucosideQuercetin 3-rhamnoglucoside 7-beta-glucosideQuercetin 3-rutinoside 7-glucosideQuercetin 3-rutinoside 7-glucoside (Morkotin A)Quercetin 3-rutinoside-7-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN041671
Npass
NPC174597
Tcmid
18376
Sym Map
SMIT17402
Pub Chem
10190763
Tcmbank
TCMBANKIN039028
Itcmdb Generated
ITX-INGREDIENT-DAD30AA655C9

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
Mol Wt
772.6620000000008
Mol Log P
-4.213999999999997
Version
v1,v2
In Ch Ikey
SPUFXPFDJYNCFD-YQJBXTIASA-N
Suppress
0
Tcm Name
骨节草
Tcm Name2
GU JIE CAO
Mol2 Path
/TCM_database/2007_3d_all/18391.mol2
Reference
4042, 4043, 5084
Num Hdonors
13
Tcm Name En
Marsh Horsetail
Drug Likeness
0.092
Num Hacceptors
21
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)O)O)O
Herb Alias Names
30311-61-6Quercetin 3-rutinoside-7-glucosideQuercetin 3-O-rutinoside-7-O-glucosideQuercetin 3-rutinoside 7-glucoside (Morkotin A)2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-oneQuercetin 3-rhamnoglucoside 7-beta-glucosideFlavone, 3,3',4',5,7-pentahydroxy-, 3-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside) 7-beta-D-glucopyranosideQuercetin 3-rutinoside 7-glucosideDTXSID10184406HY-N10407
Molecular Formula
C33H40O21
Num Rotatable Bonds
9