IngredientID 22928

Isorhamnetin-3-o-glucosyl-7-o-rhamnoside

C28H32O16

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 22928
Core Entity Id: 28671
Source Entity Count: 1
Preferred Name: Isorhamnetin-3-o-glucosyl-7-o-rhamnoside
Name En
Pubchem Id: 72188972
Smiles Canonical: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O
Molecular Formula: C28H32O16
Molecular Weight: 624.5480
Inchikey: NEJKEXUJCSYMCC-PXBUXKMDSA-N
Inchi: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.7352
Num H Donors: 9
Num H Acceptors: 16
Num Rotatable Bonds: 7
Drug Likeness: 0.1410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Isorhamnetin-3-O-glucosyl-7-O-rhamnoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isorhamnetin-3-O-glucosyl-7-O-rhamnoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Isorhamnetin-3-o-glucosyl-7-o-rhamnoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isorhamnetin-3-o-glucosyl-7-o-rhamnoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

桂竹香

Role

TCM_name

Source

TCMBank

Preferred

Name

GUI ZHU XIANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Wallflower

Role

TCM_name_en

Source

TCMBank

Preferred

Name

17331-71-4

Role

alias

Source

HERB_v2

Preferred

Name

17331-71-4

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

Boldoside

Role

alias

Source

HERB_v2

Preferred

Name

Boldoside

Role

alias

Source

itcmdb_public

Preferred

Name

CGK541R25K

Role

alias

Source

itcmdb_public

Preferred

Name

CGK541R25K

Role

alias

Source

HERB_v2

Preferred

Name

Isorhamnetin 3-O-glucoside 7-O-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Isorhamnetin 3-O-glucoside 7-O-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Isorhamnetin 3-glucoside-7-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Isorhamnetin 3-glucoside-7-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Luteoside

Role

alias

Source

itcmdb_public

Preferred

Name

Luteoside

Role

alias

Source

HERB_v2

Preferred

Name

brassidin

Role

alias

Source

HERB_v2

Preferred

Name

brassidin

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

桂竹香GUI ZHU XIANGCommon Wallflower17331-71-45-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneBoldosideCGK541R25KIsorhamnetin 3-O-glucoside 7-O-rhamnosideIsorhamnetin 3-glucoside-7-rhamnosideLuteosidebrassidin

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN031157

Npass

NPC228024

Tcmid

11658

Pub Chem

72188972

Tcmbank

TCMBANKIN047763

Etcm Ingredient

Isorhamnetin-3-O-glucosyl-7-O-rhamnoside

Itcmdb Generated

ITX-INGREDIENT-3A9AF4F78BB7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1

Mol Wt

624.5480000000005

Mol Log P

-1.7352

In Ch Ikey

NEJKEXUJCSYMCC-PXBUXKMDSA-N

Tcm Name

桂竹香

Tcm Name2

GUI ZHU XIANG

Mol2 Path

/TCM_database/2007_3d_all/11661.mol2

Reference

660

Num Hdonors

Tcm Name En

Common Wallflower

Drug Likeness

0.141

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O

Herb Alias Names

brassidin17331-71-4Isorhamnetin 3-glucoside-7-rhamnosideBoldosideLuteosideIsorhamnetin 3-glucoside 7-rhamnosideIsorhamnetin 3-O-glucoside 7-O-rhamnosideCGK541R25K5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-oneIsorhamnetin3-glucoside-7-rhamnoside

Molecular Weight

624.170

Molecular Formula

C28H32O16

Molecular Formula

C28H32O16

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.004

Quantitative Estimate Of Drug Likeness（Qed）

0.141