ITCMDBv1
IngredientID 24556

Licoricesaponin a3

C48H72O21

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24556
Core Entity Id
30483
Source Entity Count
1
Preferred Name
Licoricesaponin a3
Name En
Pubchem Id
14187172
Smiles Canonical
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)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C
Molecular Formula
C48H72O21
Molecular Weight
985.0830
Inchikey
HJFOOTRGDAPZMV-SMVKYPPISA-N
Inchi
InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62)/t20-,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,39-,40-,41+,44+,45-,46-,47+,48+/m0/s1
Isomeric Smiles
C[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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-0.4959
Num H Donors
11
Num H Acceptors
19
Num Rotatable Bonds
9
Drug Likeness
0.1020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Licoricesaponin A3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Licoricesaponin A3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Licoricesaponin A3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Licoricesaponin a3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Licoricesaponin a3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural 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)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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
118325-22-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
118325-22-7
Role
alias
Source
HERB_v2
Preferred
No
Name
88G00OJY89
Role
alias
Source
HERB_v2
Preferred
No
Name
88G00OJY89
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL594996
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL594996
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001316022
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001316022
Role
alias
Source
HERB_v2
Preferred
No
Name
Licorice saponin A3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Licorice-saponin A3
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-88G00OJY89
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-88G00OJY89
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,20beta)-29-(beta-D-glucopyranosyloxy)-11,29-dioxoolean-12-en-3-yl 2-o-beta-D-glucopyranuronosyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,20beta)-29-(beta-D-glucopyranosyloxy)-11,29-dioxoolean-12-en-3-yl 2-o-beta-D-glucopyranuronosyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Licoricesaponine A3
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Licoricesaponine a3
Role
preferred
Source
HERB_v2
Preferred
Yes
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,6aR,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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
SymMap_v2
Preferred
No
Name
AC1O3DKE
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

甘草GAN CAOUral Licorice(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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 acid118325-22-788G00OJY89CHEMBL594996DTXSID001316022Licorice saponin A3Licorice-saponin A3UNII-88G00OJY89beta-D-Glucopyranosiduronic acid, (3beta,20beta)-29-(beta-D-glucopyranosyloxy)-11,29-dioxoolean-12-en-3-yl 2-o-beta-D-glucopyranuronosyl-Licoricesaponine A3ZHANG GUO GAN CAOInflated Licorice(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,8aS,12aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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 acidAC1O3DKE

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033124HBIN033132
Npass
NPC247315NPC248963
Tcmid
1277731431
Sym Map
SMIT16285SMIT19298
Tcm Id
2997
Pub Chem
141871726325525
Tcmbank
TCMBANKIN043948TCMBANKIN029100TCMBANKIN059542
Etcm Ingredient
Licoricesaponin A3Licoricesaponine A3
Itcmdb Generated
ITX-INGREDIENT-F2F6C61CF510ITX-INGREDIENT-B757D7E56D38ITX-INGREDIENT-E9E1BA39EEAE

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
In Ch I
InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62)/t20-,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,39-,40-,41+,44+,45-,46-,47+,48+/m0/s1
Mol Wt
985.083000000001
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)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C
Mol Log P
-0.4958999999999918
Version
v1,v2
In Ch Ikey
HJFOOTRGDAPZMV-SMVKYPPISA-N
Suppress
0
Tcm Name
甘草
Tcm Name2
GAN CAO
Mol2 Path
/TCM_database/2007_3d_all/12783.mol2
Reference
2, 1521
Num Hdonors
11
Tcm Name En
Ural Licorice
Drug Likeness
0.102
Num Hacceptors
19
Isomeric Smiles
C[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[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
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)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C
Herb Alias Names
118325-22-7Licorice-saponin A3UNII-88G00OJY8988G00OJY89beta-D-Glucopyranosiduronic acid, (3beta,20beta)-29-(beta-D-glucopyranosyloxy)-11,29-dioxoolean-12-en-3-yl 2-o-beta-D-glucopyranuronosyl-(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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 acidLicorice saponin A3CHEMBL594996DTXSID001316022
Molecular Weight
984.460
Molecular Weight
985.1 g/mol
Molecule Formula
C48H72O21
Molecular Formula
C48H72O21
Molecular Formula
C48H72O21
Molecular Formula
C48H72O21
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.102