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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14258
- Core Entity Id
- 19016
- Source Entity Count
- 1
- Preferred Name
- Chitin
- Name En
- Pubchem Id
- 24139
- Smiles Canonical
- CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O
- Molecular Formula
- C24H41N3O16
- Molecular Weight
- 627.5970
- Inchikey
- WZZVUHWLNMNWLW-VFCSDQTKSA-N
- Inchi
- InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1
- Isomeric Smiles
- CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- -7.1416
- Num H Donors
- 11
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1070
- Polar Surface Area
- 119.2500
- Molecular Volume
- 169.4400
- Alogp
- -2.7820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chitin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Chitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chitin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
chitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
chitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13319-32-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
13319-32-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:71404
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:71404
Role
alias
Source
HERB_v2
Preferred
No
Name
GlcNAcbeta1-4GlcNAcbeta1-4GlcNAcbeta
Role
alias
Source
HERB_v2
Preferred
No
Name
GlcNAcbeta1-4GlcNAcbeta1-4GlcNAcbeta
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N',N''-triacetyl chitotriose beta-anomer
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N',N''-triacetyl chitotriose beta-anomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(2R,4S,5S)-5-({[(2R,4S,5S)-3-acetamido-5-({[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-[(2R,4S,5S)-5-({[(2R,4S,5S)-3-acetamido-5-({[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Role
alias
Source
TCMBank
Preferred
No
Name
Poly 2-Acetamido-2-deoxy-D-glucose
Role
alias
Source
SymMap_v2
Preferred
No
Name
Poly 2-Acetamido-2-deoxy-D-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
Poly 2-Acetamido-2-deoxy-delta-glucose
Role
alias
Source
SymMap_v2
Preferred
No
Name
Poly 2-Acetamido-2-deoxy-delta-glucose
Role
alias
Source
TCMBank
Preferred
No
Name
TRIACETYLCHITOTRIOSE
Role
alias
Source
HERB_v2
Preferred
No
Name
TRIACETYLCHITOTRIOSE
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1,4-(N-Acetyl-beta-D-glucosaminyl)]n+1
Role
alias
Source
SymMap_v2
Preferred
No
Name
[1,4-(N-Acetyl-beta-D-glucosaminyl)]n+1
Role
alias
Source
TCMBank
Preferred
No
Name
[1,4-(N-Acetyl-beta-delta-glucosaminyl)]n
Role
alias
Source
SymMap_v2
Preferred
No
Name
[1,4-(N-Acetyl-beta-delta-glucosaminyl)]n
Role
alias
Source
TCMBank
Preferred
No
Name
[1,4-(N-Acetyl-beta-delta-glucosaminyl)]n+1
Role
alias
Source
SymMap_v2
Preferred
No
Name
[1,4-(N-Acetyl-beta-delta-glucosaminyl)]n+1
Role
alias
Source
TCMBank
Preferred
No
Name
beta-1,4-Poly-N-acetyl-delta-glucosamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
beta-1,4-Poly-N-acetyl-delta-glucosamine
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-N,N',N''-triacetylchitotriose
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-N,N',N''-triacetylchitotriose
Role
alias
Source
itcmdb_public
Preferred
No
Name
麻叶; 远志; 蟹壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA YE; YUAN ZHI; XIE KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hemp Fimble Leaf; Thinleaf Milkwort; Mitten Crab Chelae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
13319-32-92-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranoseCHEBI:71404GlcNAcbeta1-4GlcNAcbeta1-4GlcNAcbetaN,N',N''-triacetyl chitotriose beta-anomerN-[(2R,4S,5S)-5-({[(2R,4S,5S)-3-acetamido-5-({[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy}methyl)-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamidePoly 2-Acetamido-2-deoxy-D-glucosePoly 2-Acetamido-2-deoxy-delta-glucoseTRIACETYLCHITOTRIOSE[1,4-(N-Acetyl-beta-D-glucosaminyl)]n+1[1,4-(N-Acetyl-beta-delta-glucosaminyl)]n[1,4-(N-Acetyl-beta-delta-glucosaminyl)]n+1beta-1,4-Poly-N-acetyl-delta-glucosaminebeta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAcbeta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAcbeta-N,N',N''-triacetylchitotriose麻叶; 远志; 蟹壳MA YE; YUAN ZHI; XIE KEHemp Fimble Leaf; Thinleaf Milkwort; Mitten Crab Chelae
Cross References
Trusted external identifiers retained for this final record.
Cas
1398-61-4
Herb
HBIN020340
Tcmid
23162
Sym Map
SMIT01676
Tcm Id
220255766
Pub Chem
24139444514
Tcmbank
TCMBANKIN017241TCMBANKIN052246
Etcm Ingredient
chitin
Itcmdb Generated
ITX-INGREDIENT-78C30CDB4EA3ITX-INGREDIENT-9AA9D1D828B6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45656
Jx
2.52763
Jy
2.75249
Bic
0.86414
Cic
0.45032
Phi
4.00017
Sic
0.88473
Log D
-2.782
Sc 0
15
Sc 1
15
Sc 2
21
Type
Other ingredients
Alog P
-2.782
Chi 0
11.5854
Chi 1
6.96843
Chi 2
6.39295
In Ch I
InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m1/s1
Mol Wt
627.5970000000002
Pmi X
69.9872
Energy
4.67
Sc 3 C
6
Sc 3 P
26
Smiles
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O
Zagreb
72
Chi 3 C
1.3316
Chi 3 P
4.92164
Chi V 0
8.1992
Chi V 1
4.5466
Chi V 2
3.45516
Kappa 1
13.0667
Kappa 2
5.36507
Kappa 3
2.98224
Mol Log P
-7.1416
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.024
Chi 3 Ch
0
Dipole X
-1.50268
Dipole Y
3.14076
Dipole Z
-0.78526
Iac Mean
1.63645
In Ch Ikey
WZZVUHWLNMNWLW-VFCSDQTKSA-N
Is Chiral
0
Suppress
0
Tcm Name
麻叶; 远志; 蟹壳
Chi V 3 C
0.5275
Chi V 3 P
2.27006
Es Sum D O
10.74
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
2
Hbd Count
4
Iac Total
49.0936
Jurs Rasa
0.38989
Jurs Rncg
0.15992
Jurs Rncs
8.01937
Jurs Rpcg
0.23231
Jurs Rpcs
1.57111
Jurs Rpsa
0.6101
Jurs Sasa
368.583
Jurs Tasa
143.708
Jurs Tpsa
224.875
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
57.2088
Shadow Xz
38.7114
Shadow Yz
25.8975
Shadow Nu
2.57497
Tcm Name2
MA YE; YUAN ZHI; XIE KE
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/126.mol2
Reference
2, 6, 660
Chi V 3 Ch
0
Dipole Mag
3.56917
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
37.142
Es Sum Ss O
4.812
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3401
Kappa 2 Am
4.86242
Kappa 3 Am
2.63941
Num Hdonors
11
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
-0.462
Es Sum S Ch3
1.212
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.25
Es Sum Sss N
0
Jurs Dpsa 1
-67.6415
Jurs Dpsa 3
89.1148
Jurs Fnsa 1
0.59175
Jurs Fnsa 2
-1.45621
Jurs Fnsa 3
-0.21449
Jurs Fpsa 1
0.40824
Jurs Fpsa 2
0.36729
Jurs Fpsa 3
0.02729
Jurs Pnsa 1
218.112
Jurs Pnsa 2
-536.734
Jurs Pnsa 3
-79.0545
Jurs Ppsa 1
150.471
Jurs Ppsa 3
10.0603
Jurs Wnsa 1
80.3925
Jurs Wnsa 2
-197.831
Jurs Wnsa 3
-29.1382
Jurs Wpsa 1
55.461
Jurs Wpsa 3
3.70807
Num Pi Bonds
0
Tcm Name En
Hemp Fimble Leaf; Thinleaf Milkwort; Mitten Crab Chelae
Admet Psa 2 D
122.303
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.526
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.339
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
-2.782
Admet Ext Ppb
-16.2084
Drug Likeness
0.107
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
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
16
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.00421
Shadow Xyfrac
0.57533
Shadow Xzfrac
0.68852
Shadow Yzfrac
0.67063
Strain Energy
5.55
Es Count Ss Ch2
1
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
221.09
Molecular Sasa
373.281
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0322
Shadow Ylength
8.26416
Shadow Zlength
4.67276
Admet Bbb Level
4
Isomeric Smiles
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)O
Molecular Savol
324.322
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.18151
Admet Solubility
2.012
Canonical Smiles
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)NC(=O)C)O
Herb Alias Names
TRIACETYLCHITOTRIOSEbeta-N,N',N''-triacetylchitotrioseN,N',N''-triacetyl chitotriose beta-anomerCHEBI:71404GlcNAcbeta1-4GlcNAcbeta1-4GlcNAcbeta(beta)-N,N',N''-triacetyl chitotriosebeta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc13319-32-9beta-D-GlcNAc-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose
Minimized Energy
-0.88
Molecular Weight
221.090
Molecular Volume
169.44
Molecular Weight
627.6 g/mol
Num Macro Chains
0
Molecular Formula
C8H15NO6
Molecular Formula
C24H41N3O16
Molecular Formula
C24H41N3O16
Num Rotatable Bonds
10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
206.615
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
0.059
Admet Ext Hepatotoxic
-3.80593
Admet Unknown Alog P98
0
Molecular Surface Area
222.89
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
119.25
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.553
Admet Ext Ppb Applicability#Md
11.9476
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2633
Admet Ext Ppb Applicability#Mdpvalue
0.106228
Molecular Fractional Polar Surface Area
0.535
Admet Ext Hepatotoxic Applicability#Md
9.36306
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001656
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.286234
Quantitative Estimate Of Drug Likeness（Qed）
0.337