Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Reference: 10Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20528
- Core Entity Id
- 25999
- Source Entity Count
- 1
- Preferred Name
- Glycyram
- Name En
- Pubchem Id
- 128229
- Smiles Canonical
- C([H])([H])([H])C1(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C(O[H])=O)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]3([H])O[C@]([H])(C(O[H])=O)[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C( [H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(C([H])=C4[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]4([H])C([H])([H])[C@](C(O[H])=O)(C([H])([H])[H])C([H])([H])C6([H])[ H])=O)[C@@]5(C([H])([H])[H])C([H])([H])C7([H])[H])[C@]17[H]
- Molecular Formula
- C42H62O16
- Molecular Weight
- 822.9420
- Inchikey
- LPLVUJXQOOQHMX-MOGLOQIBSA-N
- Inchi
- InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
- Isomeric Smiles
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
- Cas Id
- 1405-86-3
- Ob Score
- 19.6170
- Mol Logp
- 2.2456
- Num H Donors
- 8
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1710
- Polar Surface Area
- 267.0000
- Molecular Volume
- 554.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glycyrrhizin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glycyram
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glycyram
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glycyram
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycyrrhizic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glycyrrhizic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycyrrhizic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glycyrrhizic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glycyrrhizin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glycyrrhizin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycyrrhizin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Uralsaponin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Uralsaponin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Uralsaponin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Uralsaponin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glycyrrhizin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glycyrrhizin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
uralsaponin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胀果甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHANG GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Inflated Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
103000-77-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
103000-77-7
Role
alias
Source
HERB_v2
Preferred
No
Name
1405-86-3
Role
alias
Source
HERB_v2
Preferred
No
Name
1405-86-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
29-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-hexopyranuronosylhexopyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
29-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-hexopyranuronosylhexopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-11 oxoolean-12-en-30-oic acid-3-O-glucuronopyranosyl-(1-2)glucuronopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-11 oxoolean-12-en-30-oic acid-3-O-glucuronopyranosyl-(1-2)glucuronopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-((6-carboxy-2-((11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4,5-dihydroxytetrahydro-2h-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-((6-carboxy-2-((11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4,5-dihydroxytetrahydro-2h-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2TF0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L2TF0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS016036159
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS016036159
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514680
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514680
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:561823
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:561823
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-W019908
Role
alias
Source
TCMBank
Preferred
No
Name
Glizigen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glizigen
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycrrhizin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycrrhizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyron
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrrhetinic acid glycoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyrrhetinic acid glycoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrrhitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyrrhitin
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrrhizic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrrhizic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyrrhizic acid ammonium salt
Role
alias
Source
SymMap_v2
Preferred
No
Name
Glycyrrhizin (JAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyrrhizin (JAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrrhizinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyrrhizinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrrhizinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyrrhizinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Glycyrrizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycyrrizin
Role
alias
Source
HERB_v2
Preferred
No
Name
Liquorice
Role
alias
Source
HERB_v2
Preferred
No
Name
Liquorice
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001332373
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS001332374
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC167409
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC167409
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000875236
Role
alias
Source
SymMap_v2
Preferred
No
Name
glycyrrhizate
Role
alias
Source
itcmdb_public
Preferred
No
Name
glycyrrhizate
Role
alias
Source
HERB_v2
Preferred
No
Name
glycyrrhizicacid
Role
alias
Source
TCMBank
Preferred
No
Name
glycyrrhizin
Role
alias
Source
HERB_v2
Preferred
No
Name
glycyrrhizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
glyzyrrhizin
Role
alias
Source
itcmdb_public
Preferred
No
Name
glyzyrrhizin
Role
alias
Source
HERB_v2
Preferred
No
Name
potenlini
Role
alias
Source
HERB_v2
Preferred
No
Name
potenlini
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
GlycyrrhizinGlycyrrhizic AcidUralsaponin A胀果甘草ZHANG GUO GAN CAOInflated Licorice(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid103000-77-71405-86-329-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-hexopyranuronosylhexopyranosiduronic acid3-Hydroxy-11 oxoolean-12-en-30-oic acid-3-O-glucuronopyranosyl-(1-2)glucuronopyranoside6-((6-carboxy-2-((11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4,5-dihydroxytetrahydro-2h-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic acidAC1L2TF0AKOS016036159AKOS037514680CHEBI:561823CS-W019908GlizigenGlycrrhizinGlycyronGlycyrrhetinic acid glycosideGlycyrrhitinGlycyrrhizic acid ammonium saltGlycyrrhizin (JAN)GlycyrrhizinateGlycyrrhizinic acidGlycyrrizinLiquoriceMLS001332373MLS001332374NSC167409SMR000875236glycyrrhizateglycyrrhizicacidglyzyrrhizinpotenlini
Cross References
Trusted external identifiers retained for this final record.
Cas
103000-77-71405-86-3
Hit
C0110C0652
Herb
HBIN028177HBIN028190HBIN028191HBIN047569
Npass
NPC170623NPC202666
Tcmid
2222723172232518845
Tcmsp
MOL004876MOL004932
Sym Map
SMIT00219SMIT01688SMIT02503SMIT06723SMIT18137
Tcm Id
10643106441064512937129381293912940129411294214271142721491114912151251547516724167251672616727181921819318194181951819620097226592266026039373938
Pub Chem
1282291316324301323990581347474951377064001498215472398916213698163955123495442601184535693145358013453581304678381446878350785774339897518
Tcmbank
TCMBANKIN010856TCMBANKIN017465TCMBANKIN036866TCMBANKIN053085TCMBANKIN059541
Etcm Ingredient
Uralsaponin Aglycyrrhizin
Itcmdb Generated
ITX-INGREDIENT-1E7EB752670CITX-INGREDIENT-4D3DA36278EBITX-INGREDIENT-A7A342F96DAFITX-INGREDIENT-CD8D3BB6DAB1ITX-INGREDIENT-DDF976D94601
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2
In Ch I
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
Mol Wt
822.9419999999996822.9420000000008
Cas Id
1405-86-3
Smiles
C([H])([H])([H])C1(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C(O[H])=O)[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]3([H])O[C@]([H])(C(O[H])=O)[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C(
[H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(C([H])=C4[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]4([H])C([H])([H])[C@](C(O[H])=O)(C([H])([H])[H])C([H])([H])C6([H])[
H])=O)[C@@]5(C([H])([H])[H])C([H])([H])C7([H])[H])[C@]17[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])=C([C@]([H])(C([H])([H])[C@](C(=O)O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]34C([H])
([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(=
O)O[H])O7)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C(=O)O[H])O6CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
37 Flag
37
C Count
42
Mol Log P
2.2456000000000022.245600000000004
N Count
0
O Count
16
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
LPLVUJXQOOQHMX-MOGLOQIBSA-NLPLVUJXQOOQHMX-QWBHMCJMSA-NLPLVUJXQOOQHMX-UHFFFAOYSA-N
Ob Score
19.61719.617334629.0569506229.056951;19.6173359.057
Suppress
01
Tcm Name
甘草胀果甘草
Tcm Name2
Glycyrrhiza glabraZHANG GUO GAN CAO
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza glabra/structure/glycyrrhizin.mol2/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza uralensis/structure/glycyrrhizic acid.mol2/TCM_database/2003_3d_all/3506.mol2
Reference
4, 15, 658, 660, 5501, 5507, 5508
Num Hdonors
8
Tcm Name En
Inflated LicoriceRadix Glycyrrhizae
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
8
Drug Likeness
0.171
Num Hacceptors
13
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)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@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)OC[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@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
Molecule Weight
822.92823.04
Num H Acceptors
16
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
Herb Alias Names
LiquoriceGlycyrrizinGlycyrrhizinic acidGlycyrrhizinateNSC1674096-((6-carboxy-2-((11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4,5-dihydroxytetrahydro-2h-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2h-pyran-2-carboxylic acid29-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-hexopyranuronosylhexopyranosiduronic acidGlycrrhizinGlycyrrhitin
Molecular Weight
794.450822.400
Molecular Volume
554557
Molecular Weight
822.9 g/mol822.93823
Molecule Formula
C15H12O4|C42H62O16C42H62O16
Molecular Formula
C42H62O16C42H66O14
Molecular Formula
C42H62O16
Molecular Formula
C42H62O16
Num Rotatable Bonds
7
Link Ingredient Id
1688.0
Num Rotatable Bonds
7
Molecular Polar Surface Area
267
Fda Maximum Daily Dose (Fdamdd)
0.0930.186
Quantitative Estimate Of Drug Likeness（Qed）
0.1710.173