ITCMDBv1
IngredientID 19609

Pectin

C6H10O7

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 13Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19609
Core Entity Id
24979
Source Entity Count
1
Preferred Name
Pectin
Name En
Pubchem Id
439215
Smiles Canonical
C(=O)C(C(C(C(C(=O)O)O)O)O)O
Molecular Formula
C6H10O7
Molecular Weight
194.1390
Inchikey
AEMOLEFTQBMNLQ-DTEWXJGMSA-N
Inchi
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1
Isomeric Smiles
C(=O)[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O
Cas Id
11100-11-1
Ob Score
29.7520
Mol Logp
-3.1291
Num H Donors
5
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.2890
Polar Surface Area
127.4500
Molecular Volume
138.5700
Alogp
-2.3860

Names

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

Name
D-Galacturonic Acid, Homopolymer
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Galacturonic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pectin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
D-Galacturonic Acid, Homopolymer
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-Galacturonic acid, homopolymer
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-Galacturonicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-galacturonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-galacturonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-galacturonic acid,homopolymer
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-galacturonic acid,homopolymer
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-galacturonicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-galacturonicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Galacturonic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Galacturonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Galacturonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pectin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pectin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pectin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pectin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
galacturonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pectin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
粉团花;苦瓜;野芋;罗勒子;莼;玉蜀黍;木棉花;异株荨麻;海带
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEN TUAN HUA;KU GUA;YE YU;LUO LE ZI;CHUN;YU SHU SHU;MU MIAN HUA;YI ZHU QIAN MA;HAI DAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Paniculate Hydrangea;Balsampear;Taro;Basil Fruit;Common Watershield;Maize;Common Bombax Flower;Dioecious Nettle;Ellgrass
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-keto-hexanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-tetrahydropyrancarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
11100-11-1
Role
alias
Source
TCMBank
Preferred
No
Name
14982-50-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
14982-50-4
Role
alias
Source
HERB_v2
Preferred
No
Name
14982-50-4
Role
alias
Source
TCMBank
Preferred
No
Name
18968-14-4
Role
alias
Source
HERB_v2
Preferred
No
Name
18968-14-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
25249-06-3
Role
alias
Source
TCMBank
Preferred
No
Name
2ENU0N1DRP
Role
alias
Source
HERB_v2
Preferred
No
Name
2ENU0N1DRP
Role
alias
Source
itcmdb_public
Preferred
No
Name
4JK6RN80GF
Role
alias
Source
itcmdb_public
Preferred
No
Name
4JK6RN80GF
Role
alias
Source
HERB_v2
Preferred
No
Name
55NG3O9NDD
Role
alias
Source
itcmdb_public
Preferred
No
Name
55NG3O9NDD
Role
alias
Source
HERB_v2
Preferred
No
Name
685-73-4
Role
alias
Source
HERB_v2
Preferred
No
Name
685-73-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BETA-D-GALACTOPYRANURONIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
BETA-D-GALACTOPYRANURONIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08348
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:47954
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:47954
Role
alias
Source
HERB_v2
Preferred
No
Name
D-(+)Glucuronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-(+)Glucuronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-GalA
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-GalA
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Galactopyranuronate
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Galactopyranuronate
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Galactopyranuronic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Galactopyranuronic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Galacturonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Galacturonate
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Galacturonic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Galacturonic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Galacturonic acid monohydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Galacturonic acid monohydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Galacturonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Galacturonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-682-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 239-061-5
Role
alias
Source
TCMBank
Preferred
No
Name
GTR
Role
alias
Source
TCMBank
Preferred
No
Name
GalA
Role
alias
Source
HERB_v2
Preferred
No
Name
GalA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Galactopyranuronate
Role
alias
Source
HERB_v2
Preferred
No
Name
Galactopyranuronate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Galactopyranuronic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Galactopyranuronic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Galactopyranuronic acid, beta-D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Galactopyranuronic acid, beta-D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Galacturonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Galacturonic acid, D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Galacturonic acid, D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Galacuronate
Role
alias
Source
HERB_v2
Preferred
No
Name
Galacuronate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 212542
Role
alias
Source
TCMBank
Preferred
No
Name
Polygalacturonic Acid (Technical Grade)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Polygalacturonic Acid (Technical Grade)
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-55NG3O9NDD
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-55NG3O9NDD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VV3XD4CL04
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VV3XD4CL04
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-galacturonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-galacturonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
d-galacturonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Dl-Glucuronic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
DL-Glucuronic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dl-glucuronic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucuronic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glucuronic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
芦荟(库拉索芦荟); 黄耆; 黄芪(膜荚黄芪); 人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU HUI; REN SHEN; HUANG QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kulaso Aloe Dried Juice; Ginseng; Membranous Milkvetch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-keto-hexanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-tetrahydropyrancarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(d)-glucuronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
12758-41-7
Role
alias
Source
TCMBank
Preferred
No
Name
36116-79-7
Role
alias
Source
TCMBank
Preferred
No
Name
576-37-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6556-12-3
Role
alias
Source
TCMBank
Preferred
No
Name
87090-89-9
Role
alias
Source
TCMBank
Preferred
No
Name
87246-82-0
Role
alias
Source
TCMBank
Preferred
No
Name
8A5D83Q4RW
Role
alias
Source
HERB_v2
Preferred
No
Name
BDP
Role
alias
Source
TCMBank
Preferred
No
Name
BIG1006
Role
alias
Source
TCMBank
Preferred
No
Name
C08350
Role
alias
Source
TCMBank
Preferred
No
Name
C16245
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28860
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:47953
Role
alias
Source
HERB_v2
Preferred
No
Name
D-GlcA
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucopyranuronate
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucopyranuronic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucuronate
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucuronic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Glucuronicacid
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-401-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 229-486-4
Role
alias
Source
TCMBank
Preferred
No
Name
GCU
Role
alias
Source
TCMBank
Preferred
No
Name
GlcA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucopyranuronate
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucopyranuronic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucuronate
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucuronic acid, D- (8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15596882
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3869801
Role
alias
Source
TCMBank
Preferred
No
Name
aldehydo-D-glucuronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranuronic acid
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucuronic acid
Role
alias
Source
TCMBank
Preferred
No
Name
beta-L-Altropyranuronic acid
Role
alias
Source
TCMBank
Preferred
No
Name
glucuronicacid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

D-Galacturonic Acid, HomopolymerGalacturonic AcidD-GalacturonicacidD-galacturonic acidD-galacturonic acid,homopolymer粉团花;苦瓜;野芋;罗勒子;莼;玉蜀黍;木棉花;异株荨麻;海带FEN TUAN HUA;KU GUA;YE YU;LUO LE ZI;CHUN;YU SHU SHU;MU MIAN HUA;YI ZHU QIAN MA;HAI DAIPaniculate Hydrangea;Balsampear;Taro;Basil Fruit;Common Watershield;Maize;Common Bombax Flower;Dioecious Nettle;Ellgrass(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-keto-hexanoic acid(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-tetrahydropyrancarboxylic acid(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid11100-11-114982-50-418968-14-425249-06-32ENU0N1DRP4JK6RN80GF55NG3O9NDD685-73-4BETA-D-GALACTOPYRANURONIC ACIDC08348CHEBI:47954D-(+)Glucuronic acidD-GalAD-GalactopyranuronateD-Galactopyranuronic AcidD-GalacturonateD-Galacturonic acid monohydrateDL-Galacturonic acidEINECS 211-682-6EINECS 239-061-5GTRGalAGalactopyranuronateGalactopyranuronic AcidGalactopyranuronic acid, beta-D-Galacturonic acid, D-GalacuronateNSC 212542Polygalacturonic Acid (Technical Grade)UNII-55NG3O9NDDUNII-VV3XD4CL04beta-D-galacturonic acidDl-Glucuronic AcidGlucuronic Acid芦荟(库拉索芦荟); 黄耆; 黄芪(膜荚黄芪); 人参LU HUI; REN SHEN; HUANG QIKulaso Aloe Dried Juice; Ginseng; Membranous Milkvetch(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-keto-hexanoic acid(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxy-2-tetrahydropyrancarboxylic acid(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid(d)-glucuronic acid12758-41-736116-79-7576-37-46556-12-387090-89-987246-82-08A5D83Q4RWBDPBIG1006C08350C16245CHEBI:28860CHEBI:47953D-GlcAD-GlucopyranuronateD-Glucopyranuronic AcidD-GlucuronateD-Glucuronic AcidDL-GlucuronicacidEINECS 209-401-7EINECS 229-486-4GCUGlcAGlucopyranuronateGlucopyranuronic AcidGlucosiduronic acidGlucuronateGlucuronic acid, D- (8CI)SCHEMBL15596882ZINC3869801aldehydo-D-glucuronic acidbeta-D-Glucopyranuronic acidbeta-D-Glucuronic acidbeta-L-Altropyranuronic acidglucuronicacid

Cross References

Trusted external identifiers retained for this final record.

Cas
11100-11-114982-50-4576-37-487246-82-0
Hit
C0967
Herb
HBIN023521HBIN023522HBIN026993HBIN039022HBIN024308HBIN028048
Npass
NPC107014NPC160207NPC45181NPC216559NPC301743
Tcmid
23127276568077233038760
Tcmsp
MOL000383MOL011392MOL011643MOL000384MOL004807
Sym Map
SMIT02997SMIT12308SMIT12514SMIT15435SMIT00216SMIT02545SMIT02998
Tcm Id
49763962
Pub Chem
439215441476847404414786504194715
Tcmbank
TCMBANKIN014703TCMBANKIN021895TCMBANKIN033522TCMBANKIN050887TCMBANKIN058058TCMBANKIN007092TCMBANKIN021434TCMBANKIN051738
Etcm Ingredient
D-galacturonic acidPectinGlucuronic acid
Itcmdb Generated
ITX-INGREDIENT-1AFFBC02F652ITX-INGREDIENT-4A9BE7EA5BB9ITX-INGREDIENT-696F38C417CDITX-INGREDIENT-A465524F70DFITX-INGREDIENT-BA835396F31EITX-INGREDIENT-20BC120F53C1ITX-INGREDIENT-6562C2542499

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.71929
Jx
2.56229
Jy
2.82126
Bic
0.71422
Cic
0.98114
Phi
2.95966
Sic
0.73485
Log D
-3.86
Sc 0
13
Sc 1
13
Sc 2
19
Type
Other ingredients
Alog P
-2.386
Chi 0
10.1712
Chi 1
5.94726
Chi 2
5.6982
In Ch I
InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3+,4+,5-/m0/s1InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1
Mol Wt
194.139
Pmi X
57.276262.6386
Energy
4.174.39
Sc 3 C
6
Sc 3 P
24
Smiles
C(=O)C(C(C(C(C(=O)O)O)O)O)OC1(C(C(OC(C1O)O)C(=O)O)O)OO1[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])C(O[H])=O[C@@]1([H])(C(O[H])=O)O[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
64
37 Flag
37
Chi 3 C
1.28246
Chi 3 P
4.73185
Chi V 0
6.43931
Chi V 1
3.55393
Chi V 2
2.75726
C Count
6
Kappa 1
11.0769
Kappa 2
4.02216
Kappa 3
2.08333
Mol Log P
-3.129099999999998-3.286499999999999
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
35.79
Chi 3 Ch
0
Dipole X
1.825683.08256
Dipole Y
-1.017673.14974
Dipole Z
-0.86855-3.02405
Iac Mean
1.55049
In Ch Ikey
AEMOLEFTQBMNLQ-DTEWXJGMSA-NAEMOLEFTQBMNLQ-YMDCURPLSA-NIAJILQKETJEXLJ-RSJOWCBRSA-N
Is Chiral
0
Ob Score
29.75229.752262729.75226340.3896416540.38964240.3941.0241.0204141.0204103
Suppress
0
Tcm Name
大枣粉团花;苦瓜;野芋;罗勒子;莼;玉蜀黍;木棉花;异株荨麻;海带
Chi V 3 C
0.4398
Chi V 3 P
1.83159
Es Sum D O
10.373
Es Sum T N
0
E Adj Equ
129.949
E Adj Mag
199.421
Hba Count
2
Hbd Count
3
Iac Total
35.6614
Jurs Rasa
0.162770.16406
Jurs Rncg
0.158
Jurs Rncs
6.737836.77169
Jurs Rpcg
0.28635
Jurs Rpcs
2.005692.07485
Jurs Rpsa
0.835930.83722
Jurs Sasa
316.512323.478
Jurs Tasa
51.928152.6527
Jurs Tpsa
264.584270.825
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
44.779646.1825
Shadow Xz
30.78831.2709
Shadow Yz
25.705426.0125
Shadow Nu
1.871221.95107
Tcm Name2
FEN TUAN HUA;KU GUA;YE YU;LUO LE ZI;CHUN;YU SHU SHU;MU MIAN HUA;YI ZHU QIAN MA;HAI DAI
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/大枣/structure/3D/D-galacturonic acid.mol2/TCM_database/2003_3d_all/3200.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
3.360394.73273
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
44.36
Es Sum Ss O
4.338
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5105
Kappa 2 Am
3.6607
Kappa 3 Am
1.8515
Num Hdonors
5
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.517
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-198.647-203.681
Jurs Dpsa 3
100.211102.417
Jurs Fnsa 1
0.81380.81482
Jurs Fnsa 2
-1.99517-1.99768
Jurs Fnsa 3
-0.28566-0.28629
Jurs Fpsa 1
0.185170.18619
Jurs Fpsa 2
0.187830.18887
Jurs Fpsa 3
0.030320.03095
Jurs Pnsa 1
257.579263.58
Jurs Pnsa 2
-631.493-646.204
Jurs Pnsa 3
-90.413-92.6078
Jurs Ppsa 1
58.932459.8985
Jurs Ppsa 3
9.797689.80913
Jurs Wnsa 1
81.526985.2622
Jurs Wnsa 2
-199.875-209.033
Jurs Wnsa 3
-28.6168-29.9566
Jurs Wpsa 1
18.652819.3758
Jurs Wpsa 3
3.101083.17303
Num Pi Bonds
0
Tcm Name En
Paniculate Hydrangea;Balsampear;Taro;Basil Fruit;Common Watershield;Maize;Common Bombax Flower;Dioecious Nettle;EllgrassZiziphus jujuba Mill.
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
130.308
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
5
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.724
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-2.386
Admet Ext Ppb
-10.7555
Drug Likeness
0.2890.298
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.760031.79453
Shadow Xyfrac
0.627650.66666
Shadow Xzfrac
0.653840.68416
Shadow Yzfrac
0.661530.74666
Strain Energy
4.454.47
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
194.043
Molecular Sasa
316.456
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.386769.44334
Shadow Ylength
7.112887.83858
Shadow Zlength
4.840085.01636
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C(=O)[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O[C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
Molecular Savol
278.075
Molecule Weight
194.16
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.17086
Admet Solubility
1.595
Canonical Smiles
C(=O)C(C(C(C(C(=O)O)O)O)O)OC1(C(C(OC(C1O)O)C(=O)O)O)O
Herb Alias Names
685-73-414982-50-4DL-Galacturonic acid(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid2ENU0N1DRP4JK6RN80GFGalacturonic acid, D-D-Galacturonic acid monohydratePolygalacturonic Acid (Technical Grade)UNII-VV3XD4CL04
Minimized Energy
-0.08-0.28
Molecular Weight
194.040
Molecular Volume
138.57140.97
Molecular Weight
194.139194.14194.14 g/mol
Molecule Formula
C6H10O7
Num Macro Chains
0
Molecular Formula
C6H10O7
Molecular Formula
C6H10O7
Molecular Formula
C6H10O7
Num Rotatable Bonds
15
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
216.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
227.029
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.152
Admet Ext Hepatotoxic
-6.18274
Admet Unknown Alog P98
0
Molecular Surface Area
179.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
127.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.717
Admet Ext Ppb Applicability#Md
20.2142
Fda Maximum Daily Dose (Fdamdd)
0.0020.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.0235
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.71
Admet Ext Hepatotoxic Applicability#Md
8.27865
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.797127
Quantitative Estimate Of Drug Likeness（Qed）
0.2230.298