IngredientID 28676

Oroxylin a 7-o-glucuronide

C22H20O11

Relationship Network

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Herb: 2Ingredient: 1Target: 12Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 28676
Core Entity Id: 35060
Source Entity Count: 1
Preferred Name: Oroxylin a 7-o-glucuronide
Name En
Pubchem Id: 14655552
Smiles Canonical: COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O
Molecular Formula: C22H20O11
Molecular Weight: 460.3910
Inchikey: QXIPXNZUEQYPLZ-QSUZLTIMSA-N
Inchi: InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1
Isomeric Smiles: COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
Cas Id
Ob Score
Mol Logp: 0.4452
Num H Donors: 5
Num H Acceptors: 10
Num Rotatable Bonds: 5
Drug Likeness: 0.3570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Oroxylin A 7-O-Glucuronide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Oroxylin A 7-O-glucuronide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Oroxylin A 7-O-glucuronide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Oroxylin a 7-o-glucuronide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Oroxylin a 7-o-glucuronide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

黄芩

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG QIN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Baikal Skullcap

Role

TCM_name_en

Source

TCMBank

Preferred

Name

36948-76-2

Role

alias

Source

itcmdb_public

Preferred

Name

36948-76-2

Role

alias

Source

HERB_v2

Preferred

Name

6-Methoxybaicalein 7-glucuronide

Role

alias

Source

itcmdb_public

Preferred

Name

6-Methoxybaicalein 7-glucuronide

Role

alias

Source

HERB_v2

Preferred

Name

O84RM2NAEQ

Role

alias

Source

HERB_v2

Preferred

Name

O84RM2NAEQ

Role

alias

Source

itcmdb_public

Preferred

Name

Oroxylin 7-glucuronide

Role

alias

Source

HERB_v2

Preferred

Name

Oroxylin 7-glucuronide

Role

alias

Source

itcmdb_public

Preferred

Name

Oroxylin A 7-O-beta-D-glucuronide

Role

alias

Source

itcmdb_public

Preferred

Name

Oroxylin A 7-O-beta-D-glucuronide

Role

alias

Source

HERB_v2

Preferred

Name

Oroxylin A glucoronide

Role

alias

Source

itcmdb_public

Preferred

Name

Oroxylin A glucoronide

Role

alias

Source

HERB_v2

Preferred

Name

Oroxylin A-7-O-glucuronide

Role

alias

Source

itcmdb_public

Preferred

Name

Oroxylin A-7-O-glucuronide

Role

alias

Source

HERB_v2

Preferred

Name

Oroxylin a-7-glucoronide

Role

alias

Source

HERB_v2

Preferred

Name

Oroxylin a-7-glucoronide

Role

alias

Source

itcmdb_public

Preferred

Name

Oroxyloside

Role

alias

Source

HERB_v2

Preferred

Name

Oroxyloside

Role

alias

Source

itcmdb_public

Preferred

Name

Baicalein 6-methylether-7-O-β-galactopyranuronoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Baicalein 6-methylether-7-o-beta-galactopyranuro-noside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

东安纳托利亚矢车菊

Role

TCM_name

Source

TCMBank

Preferred

Name

DONG AN NA TUO LI YA SHI CHE JU

Role

TCM_name2

Source

TCMBank

Preferred

Name

East-Anatolia Centaurea*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

oroxylin a 7-o-glucuronide

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

黄芩HUANG QINBaikal Skullcap36948-76-26-Methoxybaicalein 7-glucuronideO84RM2NAEQOroxylin 7-glucuronideOroxylin A 7-O-beta-D-glucuronideOroxylin A glucoronideOroxylin A-7-O-glucuronideOroxylin a-7-glucoronideOroxylosideBaicalein 6-methylether-7-O-β-galactopyranuronosideBaicalein 6-methylether-7-o-beta-galactopyranuro-noside东安纳托利亚矢车菊DONG AN NA TUO LI YA SHI CHE JUEast-Anatolia Centaurea*

Cross References

Trusted external identifiers retained for this final record.

Hit

C0713

Herb

HBIN038304HBIN017510

Npass

NPC284498

Tcmid

162062105

Sym Map

SMIT17016

Pub Chem

14655552636815

Tcmbank

TCMBANKIN044814TCMBANKIN003493TCMBANKIN061541

Etcm Ingredient

Oroxylin A 7-O-glucuronide

Itcmdb Generated

ITX-INGREDIENT-2BDA387E07A7ITX-INGREDIENT-299B275CEA64

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

In Ch I

InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/t16-,17-,18+,20-,22+/m0/s1

Mol Wt

460.3910000000001

Smiles

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O

Mol Log P

0.4451999999999992

Version

v1,v2

In Ch Ikey

QXIPXNZUEQYPLZ-QSUZLTIMSA-N

Suppress

Tcm Name

黄芩

Tcm Name2

HUANG QIN

Mol2 Path

/TCM_database/2007_3d_all/16217.mol2

Reference

2946, 5508

Num Hdonors

Tcm Name En

Baikal Skullcap

Drug Likeness

0.357

Num Hacceptors

Isomeric Smiles

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

Canonical Smiles

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)OC4C(C(C(C(O4)C(=O)O)O)O)O

Herb Alias Names

36948-76-2Oroxylin A glucoronideOroxylosideOroxylin A-7-O-glucuronideOroxylin A 7-O-beta-D-glucuronideOroxylin 7-glucuronide6-Methoxybaicalein 7-glucuronideOroxylin a-7-glucoronideO84RM2NAEQ

Molecular Weight

460.100

Molecular Weight

460.4 g/mol

Molecule Formula

C22H21O+11

Molecular Formula

C22H20O11

Molecular Formula

C22H20O11

Molecular Formula

C22H20O11

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.005

Quantitative Estimate Of Drug Likeness（Qed）

0.357