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Herb: 12Ingredient: 1Reference: 1Target: 4Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17461
- Core Entity Id
- 22578
- Source Entity Count
- 1
- Preferred Name
- D-mannoheptulose
- Name En
- Pubchem Id
- 12600
- Smiles Canonical
- O=C(CO)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
- Molecular Formula
- C7H14O7
- Molecular Weight
- 210.1820
- Inchikey
- HSNZZMHEPUFJNZ-QMTIVRBISA-N
- Inchi
- InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1
- Isomeric Smiles
- C([C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O)O
- Cas Id
- 3019-74-7
- Ob Score
- 22.2240
- Mol Logp
- -4.0163
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2620
- Polar Surface Area
- 138.4500
- Molecular Volume
- 159.4900
- Alogp
- -3.3850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
D-Mannoheptulose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
D-Mannoheptulose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-Mannoheptulose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-mannoheptulose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-mannoheptulose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
罂粟壳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SU KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium Poppy Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Mannoheptulose
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3615-44-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3615-44-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-manno-2-Heptulose
Role
alias
Source
HERB_v2
Preferred
No
Name
D-manno-2-Heptulose
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-manno-Heptulose
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-manno-Heptulose
Role
alias
Source
HERB_v2
Preferred
No
Name
MANNOHEPTULOSE
Role
alias
Source
HERB_v2
Preferred
No
Name
Mannoheptulose, D-
Role
alias
Source
HERB_v2
Preferred
No
Name
Mannoheptulose, D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mannoketoheptose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mannoketoheptose
Role
alias
Source
HERB_v2
Preferred
No
Name
W19YH62373
Role
alias
Source
HERB_v2
Preferred
No
Name
W19YH62373
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Galactoheptulose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
苜蓿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU XU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alfalfa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
罂粟壳YING SU KEOpium Poppy Pericarp(+)-Mannoheptulose(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-one3615-44-9D-manno-2-HeptuloseD-manno-HeptuloseMANNOHEPTULOSEMannoheptulose, D-MannoketoheptoseW19YH62373L-Galactoheptulose苜蓿MU XUAlfalfa
Cross References
Trusted external identifiers retained for this final record.
Cas
3019-74-73615-44-9
Herb
HBIN024326
Npass
NPC53028
Tcmid
134988049
Tcmsp
MOL002821MOL006088
Sym Map
SMIT01502SMIT05000SMIT07764SMIT15432
Tcm Id
4811
Pub Chem
12600
Tcmbank
TCMBANKIN056457TCMBANKIN032006
Etcm Ingredient
D-MannoheptuloseL-Galactoheptulose
Itcmdb Generated
ITX-INGREDIENT-0039EE03A321ITX-INGREDIENT-35F6E8A58EE9ITX-INGREDIENT-0F00B0B8AA7CITX-INGREDIENT-28B1BD2312A3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.95021
Jx
4.03572
Jy
4.38109
Bic
0.77487
Cic
0.85714
Phi
5.7708
Sic
0.77487
Log D
-3.385
Sc 0
14
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
-3.385
Chi 0
11.301
Chi 1
6.45079
Chi 2
5.34841
In Ch I
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1
Mol Wt
210.182
Pmi X
37.4318
Cas Id
3019-74-7
Energy
4.66
Sc 3 C
5
Sc 3 P
20
Smiles
O([H])C([H])([H])[C@@]([H])([C@@]([H])(O[H])[C@@]([H])([C@@]([H])(O[H])C(C([H])([H])O[H])=O)O[H])O[H]
Zagreb
60
Chi 3 C
1.04875
Chi 3 P
4.74172
Chi V 0
7.31514
Chi V 1
3.91985
Chi V 2
2.80037
Kappa 1
14
Kappa 2
6.4775
Kappa 3
3.96
Mol Log P
-4.016299999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.524
Chi 3 Ch
0
Dipole X
3.47492
Dipole Y
-2.10008
Dipole Z
4.11816
Iac Mean
1.5
In Ch Ikey
HSNZZMHEPUFJNZ-QMTIVRBISA-N
Is Chiral
0
Ob Score
22.22429.73856443
Suppress
1
Tcm Name
罂粟壳
Chi V 3 C
0.43541
Chi V 3 P
1.7404
Es Sum D O
10.653
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
1
Hbd Count
6
Iac Total
42
Jurs Rasa
0.31917
Jurs Rncg
0.15016
Jurs Rncs
7.78729
Jurs Rpcg
0.22471
Jurs Rpcs
1.19404
Jurs Rpsa
0.68082
Jurs Sasa
359.447
Jurs Tasa
114.725
Jurs Tpsa
244.722
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
52.2107
Shadow Xz
42.9149
Shadow Yz
19.7302
Shadow Nu
2.76096
Tcm Name2
YING SU KE
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5187.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.78314
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
52.689
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.43
Kappa 2 Am
6.01573
Kappa 3 Am
3.60936
Num Hdonors
6
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
-1.082
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
-129.997
Jurs Dpsa 3
104.166
Jurs Fnsa 1
0.68082
Jurs Fnsa 2
-1.78437
Jurs Fnsa 3
-0.25623
Jurs Fpsa 1
0.31917
Jurs Fpsa 2
0.26812
Jurs Fpsa 3
0.03357
Jurs Pnsa 1
244.722
Jurs Pnsa 2
-641.385
Jurs Pnsa 3
-92.0986
Jurs Ppsa 1
114.725
Jurs Ppsa 3
12.067
Jurs Wnsa 1
87.9645
Jurs Wnsa 2
-230.544
Jurs Wnsa 3
-33.1046
Jurs Wpsa 1
41.2375
Jurs Wpsa 3
4.33744
Num Pi Bonds
0
Tcm Name En
Opium Poppy Pericarp
Admet Psa 2 D
142.193
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
6
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.808
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.455
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
6
Admet Alog P98
-3.385
Admet Ext Ppb
-13.7246
Drug Likeness
0.262
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
7
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
2.87294
Shadow Xyfrac
0.67245
Shadow Xzfrac
0.7173
Shadow Yzfrac
0.70161
Strain Energy
4.56
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
210.074
Molecular Sasa
363.265
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8523
Shadow Ylength
6.04106
Shadow Zlength
4.65501
Admet Bbb Level
4
Isomeric Smiles
C([C@H]([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O)O
Molecular Savol
316.631
Molecule Weight
210.21
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.38898
Admet Solubility
3.181
Canonical Smiles
C(C(C(C(C(C(=O)CO)O)O)O)O)O
Herb Alias Names
MANNOHEPTULOSE3615-44-9D-manno-2-HeptuloseD-manno-Heptulose(+)-MannoheptuloseMannoheptulose, D-(3S,4S,5R,6R)-1,3,4,5,6,7-hexahydroxyheptan-2-oneW19YH62373Mannoketoheptose
Minimized Energy
0.1
Molecular Weight
210.070
Molecular Volume
159.49
Molecular Weight
210.182
Molecule Formula
C7H14O7
Num Macro Chains
0
Molecular Formula
C7H14O7
Molecular Formula
C7H14O7
Molecular Formula
C7H14O7
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1502.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
256.5
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.28
Admet Ext Hepatotoxic
-9.34918
Admet Unknown Alog P98
0
Molecular Surface Area
219.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
138.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.706
Admet Ext Ppb Applicability#Md
14.1294
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1653
Admet Ext Ppb Applicability#Mdpvalue
0.000058
Molecular Fractional Polar Surface Area
0.631
Admet Ext Hepatotoxic Applicability#Md
10.0969
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000205
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.072691
Quantitative Estimate Of Drug Likeness（Qed）
0.262