IngredientID 11134

Apioglycyrrhizin

C30H46O4

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11134
Core Entity Id: 15541
Source Entity Count: 1
Preferred Name: Apioglycyrrhizin
Name En
Pubchem Id: 101599071
Smiles Canonical: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(CO5)(CO)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
Molecular Formula: C30H46O4
Molecular Weight: 470.6940
Inchikey: MPDGHEJMBKOTSU-QIICKTPFSA-N
Inchi: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23-,26-,27-,28-,29-,30-/m0/s1
Isomeric Smiles: CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(CO5)(CO)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
Cas Id: 121709-66-8
Ob Score: 17.8010
Mol Logp: 2.7940
Num H Donors: 2
Num H Acceptors: 12
Num Rotatable Bonds: 1
Drug Likeness: 0.1850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Apioglycyrrhizin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Apioglycyrrhizin_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Apioglycyrrhizin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Apioglycyrrhizin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Apioglycyrrhizin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Apioglycyrrhizin_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Apioglycyrrhizin_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Apioglycyrrhizin_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

apioglycyrrhizin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

apioglycyrrhizin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

apioglycyrrhizin_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

121709-66-8

Role

alias

Source

itcmdb_public

Preferred

Name

121709-66-8

Role

alias

Source

HERB_v2

Preferred

Name

29-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranosiduronic acid

Role

alias

Source

HERB_v2

Preferred

Name

29-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranosiduronic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-(beta-D-Apiofuranosyl(1-2)-beta-D-glucuronopyranosyl)glycyrrhetic acid

Role

alias

Source

itcmdb_public

Preferred

Name

3-O-(beta-D-Apiofuranosyl(1-2)-beta-D-glucuronopyranosyl)glycyrrhetic acid

Role

alias

Source

HERB_v2

Preferred

Name

6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70923939

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70923939

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

Apioglycyrrhizin_Qt121709-66-829-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranosiduronic acid3-O-(beta-D-Apiofuranosyl(1-2)-beta-D-glucuronopyranosyl)glycyrrhetic acid6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acidDTXSID70923939

Cross References

Trusted external identifiers retained for this final record.

Cas

121709-66-8

Herb

HBIN016489HBIN016490

Npass

NPC312935

Tcmid

1519

Tcmsp

MOL004845MOL004846

Sym Map

SMIT06694SMIT06695

Pub Chem

10159907119534398145201

Tcmbank

TCMBANKIN004306TCMBANKIN047200

Etcm Ingredient

apioglycyrrhizin

Itcmdb Generated

ITX-INGREDIENT-1622CBD5C414

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23-,26-,27-,28-,29-,30-/m0/s1InChI=1S/C41H62O14/c1-35(2)23-8-11-40(7)29(22(43)16-20-21-17-37(4,34(49)50)13-12-36(21,3)14-15-39(20,40)6)38(23,5)10-9-24(35)53-32-28(26(45)25(44)27(54-32)31(47)48)55-33-30(46)41(51,18-42)19-52-33/h16,21,23-30,32-33,42,44-46,51H,8-15,17-19H2,1-7H3,(H,47,48)(H,49,50)

Mol Wt

470.6940000000003778.9329999999997

Cas Id

121709-66-8

Smiles

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(CO5)(CO)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C

Mol Log P

2.7940000000000026.412600000000007

Version

v1,v2

In Ch Ikey

MPDGHEJMBKOTSU-QIICKTPFSA-NRETHOWGCGNZYSL-UHFFFAOYSA-N

Ob Score

17.80117.8012295317.8012323.72684523.7268453723.727

Suppress

Mol2 Path

/TCM_database/2007_3d_all/01519.mol2

Reference

660

Num Hdonors

Drug Likeness

0.1850.464

Num Hacceptors

123

Isomeric Smiles

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(CO5)(CO)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)CC[C@@]12CC[C@](C[C@H]1C3=CC(=O)[C@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O

Molecule Weight

470.76779.03

Canonical Smiles

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)CCC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(CO5)(CO)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C

Herb Alias Names

121709-66-86-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid3-O-(beta-D-Apiofuranosyl(1-2)-beta-D-glucuronopyranosyl)glycyrrhetic acid6-((11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy)-5-(3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acidDTXSID7092393929-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranosiduronic acid

Molecular Weight

778.410

Molecular Weight

778.92

Molecular Formula

C41H62O14

Molecular Formula

C41H62O14

Molecular Formula

C30H46O4C41H62O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.007

Quantitative Estimate Of Drug Likeness（Qed）

0.146