IngredientID 9326

Acacetin-7-glucurono-(1→2)-glucuronide

C28H28O17

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9326
Core Entity Id: 13532
Source Entity Count: 1
Preferred Name: Acacetin-7-glucurono-(1-2)-glucuronide
Name En: Acacetin-7-glucurono-(1→2)-glucuronide
Pubchem Id: 11968442
Smiles Canonical: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O
Molecular Formula: C28H28O17
Molecular Weight: 636.5150
Inchikey: JNGIOHRDWMHQEK-BBKSNKDASA-N
Inchi: InChI=1S/C28H28O17/c1-40-10-4-2-9(3-5-10)14-8-13(30)16-12(29)6-11(7-15(16)42-14)41-28-24(20(34)19(33)23(44-28)26(38)39)45-27-21(35)17(31)18(32)22(43-27)25(36)37/h2-8,17-24,27-29,31-35H,1H3,(H,36,37)(H,38,39)/t17-,18-,19-,20-,21+,22-,23-,24+,27-,28+/m0/s1
Isomeric Smiles: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
Cas Id: 36730-68-4
Ob Score
Mol Logp: -1.6383
Num H Donors: 8
Num H Acceptors: 15
Num Rotatable Bonds: 8
Drug Likeness: 0.1380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Acacetin-7-Glucurono-(1→2)-Glucuronide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acacetin-7-glucurono-(1-2)-glucuronide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acacetin-7-glucurono-(1-2)-glucuronide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acacetin-7-glucurono-(1→2)-glucuronide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

acacetin-7-glucurono-(1→2)-glucuronide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

臭梧桐

Role

TCM_name

Source

TCMBank

Preferred

Name

CHOU WU TONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Harlequin Glorybower Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Name

29617-68-3

Role

alias

Source

itcmdb_public

Preferred

Name

29617-68-3

Role

alias

Source

HERB_v2

Preferred

Name

Acacetin 7-glucurono-(1a2)-glucuronide

Role

alias

Source

itcmdb_public

Preferred

Name

Acacetin 7-glucurono-(1a2)-glucuronide

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID201296608

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID201296608

Role

alias

Source

HERB_v2

Preferred

Name

HarIequin GIorybower Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Acacetin-7-Glucurono-(1→2)-Glucuronide臭梧桐CHOU WU TONGHarlequin Glorybower Leaf29617-68-3Acacetin 7-glucurono-(1a2)-glucuronideDTXSID201296608HarIequin GIorybower Leaf

Cross References

Trusted external identifiers retained for this final record.

Cas

36730-68-4

Herb

HBIN014297

Npass

NPC301738

Tcmid

2578658

Tcmsp

MOL000150MOL000152

Sym Map

SMIT00389SMIT00948

Pub Chem

11968442

Tcmbank

TCMBANKIN020856TCMBANKIN035506

Etcm Ingredient

acacetin-7-glucurono-(1→2)-glucuronide

Itcmdb Generated

ITX-INGREDIENT-BE4F86759130ITX-INGREDIENT-F51AFA6AA82FITX-INGREDIENT-D466A0BE9D1E

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C28H28O17/c1-40-10-4-2-9(3-5-10)14-8-13(30)16-12(29)6-11(7-15(16)42-14)41-28-24(20(34)19(33)23(44-28)26(38)39)45-27-21(35)17(31)18(32)22(43-27)25(36)37/h2-8,17-24,27-29,31-35H,1H3,(H,36,37)(H,38,39)/t17-,18-,19-,20-,21+,22-,23-,24+,27-,28+/m0/s1

Mol Wt

636.5150000000004

Cas Id

36730-68-4

Smiles

c12c(OC(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])=C([H])C1=O)c([H])c(O[C@@]4([H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(=O)O[H])O5)[C@@]([H])(O[H])[C@]([H] )(O[H])[C@@]([H])(C(=O)O[H])O4)c([H])c2O[H]

Mol Log P

-1.638299999999999

Version

v1,v2

In Ch Ikey

JNGIOHRDWMHQEK-BBKSNKDASA-N

Ob Score

28.92477571;9.3868742519.386874251

Suppress

Tcm Name

臭梧桐

Tcm Name2

CHOU WU TONG

Mol2 Path

/TCM_database/2007_3d_all/00058.mol2

Reference

Num Hdonors

Tcm Name En

Harlequin Glorybower Leaf

Drug Likeness

0.138

Num Hacceptors

Isomeric Smiles

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O

Molecule Weight

610.57

Canonical Smiles

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O

Herb Alias Names

DTXSID201296608Acacetin 7-glucurono-(1a2)-glucuronide29617-68-3

Molecular Weight

610.150

Molecule Formula

C28H28O17

Molecular Formula

C27H30O16

Molecular Formula

C28H28O17

Molecular Formula

C28H28O17

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.087