IngredientID 7383

6,8-bis(c-glucosyl)-apigenin

C27H30O15

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Herb: 7Ingredient: 1Target: 1Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 7383
Core Entity Id: 11389
Source Entity Count: 1
Preferred Name: 6,8-bis(c-glucosyl)-apigenin
Name En
Pubchem Id: 101429635
Smiles Canonical: C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O
Molecular Formula: C27H30O15
Molecular Weight: 594.5220
Inchikey: LXJLIJWTKFLSRJ-VQVVXJKKSA-N
Inchi: InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)14-10(31)5-11-15(19(14)34)20(35)16(25(40-11)8-1-3-9(30)4-2-8)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-34,36-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
Isomeric Smiles: C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp: -2.3934
Num H Donors: 11
Num H Acceptors: 15
Num Rotatable Bonds: 5
Drug Likeness: 0.1470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

6,8-Bis(C-Β-Glucosyl)-Apigenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

6,8-Bis(C-β-glucosyl)-apigenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

6,8-Bis(C-β-glucosyl)-apigenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

6,8-bis(c-glucosyl)-apigenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

6,8-bis(c-glucosyl)-apigenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

黄甘草

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG GAN CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Yellow Licorice

Role

TCM_name_en

Source

TCMBank

Preferred

Name

4H-1-Benzopyran-4-one, 3,6-di-I(2)-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 3,6-di-I(2)-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

90456-55-6

Role

alias

Source

itcmdb_public

Preferred

Name

90456-55-6

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701130493

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701130493

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

6,8-Bis(C-Β-Glucosyl)-Apigenin黄甘草HUANG GAN CAOYellow Licorice4H-1-Benzopyran-4-one, 3,6-di-I(2)-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-90456-55-6DTXSID701130493

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN012105

Tcmid

30669

Pub Chem

101429635

Tcmbank

TCMBANKIN037176TCMBANKIN044756

Etcm Ingredient

6,8-Bis(C-β-glucosyl)-apigenin

Itcmdb Generated

ITX-INGREDIENT-96C0762D1187

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)14-10(31)5-11-15(19(14)34)20(35)16(25(40-11)8-1-3-9(30)4-2-8)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-34,36-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1

Mol Wt

594.5220000000004

Smiles

C1=CC(=CC=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O

Mol Log P

-2.3934

Version

v1,v2

In Ch Ikey

LXJLIJWTKFLSRJ-VQVVXJKKSA-N

Suppress

Tcm Name

黄甘草

Tcm Name2

HUANG GAN CAO

Mol2 Path

/TCM_database/2003_3d_all/932.mol2/TCM_database/2007_3d_all/02455.mol2

Reference

2, 6, 658, 660, 50406

Num Hdonors

Tcm Name En

Yellow Licorice

Drug Likeness

0.147

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

Canonical Smiles

C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)C5C(C(C(C(O5)CO)O)O)O)O

Herb Alias Names

DTXSID7011304934H-1-Benzopyran-4-one, 3,6-di-I(2)-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-90456-55-6

Molecular Weight

594.160

Molecule Formula

C27H30O15

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Molecular Formula

C27H30O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.147