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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15208
- Core Entity Id
- 20070
- Source Entity Count
- 1
- Preferred Name
- Coriose
- Name En
- Pubchem Id
- 192877
- Smiles Canonical
- O=C([C@H](O)CO)[C@H](O)[C@H](O)[C@H](O)CO
- Molecular Formula
- C7H14O7
- Molecular Weight
- 210.1820
- Inchikey
- INYHXAFWZQXELF-FNKGTGPASA-N
- Inchi
- InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1
- Isomeric Smiles
- C([C@H]([C@H]([C@H](C(=O)[C@@H](CO)O)O)O)O)O
- Cas Id
- Ob Score
- 1.2090
- 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
- 158.4600
- Alogp
- -3.2780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
D-Altro-3-Heptulose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Coriose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coriose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coriose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coriose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coriose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
D-Altro-3-Heptulose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-altro-3-heptulose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-altro-3-heptulose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
马桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA SANG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Coriaria Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
13059-96-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
13059-96-6
Role
alias
Source
HERB_v2
Preferred
No
Name
C19612
Role
alias
Source
HERB_v2
Preferred
No
Name
C19612
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:195941
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:195941
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coriose
Role
alias
Source
HERB_v2
Preferred
No
Name
Coriose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crocose
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crocose
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Altro-3-heptulose
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Altro-3-heptulose
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10926808
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10926808
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hept-3-ulose
Role
alias
Source
HERB_v2
Preferred
No
Name
Hept-3-ulose
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL605397
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL605397
Role
alias
Source
itcmdb_public
Preferred
No
Name
coriose;D-Altro-3-heptulose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,4,5,6,7-hexahydroxyheptan-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTTI
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
D-Altro-3-Heptulose马桑叶MA SANG YEChinese Coriaria Leaf(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-one13059-96-6C19612CHEBI:195941CrocoseDTXSID10926808Hept-3-uloseSCHEMBL605397coriose;D-Altro-3-heptulose1,2,4,5,6,7-hexahydroxyheptan-3-oneAC1NSTTI
Cross References
Trusted external identifiers retained for this final record.
Cas
13059-96-6
Herb
HBIN021474HBIN022597
Npass
NPC249980
Tcmid
4057
Tcmsp
MOL009134
Sym Map
SMIT10308SMIT14753
Pub Chem
192877
Tcmbank
TCMBANKIN052549TCMBANKIN057933
Etcm Ingredient
Coriose
Itcmdb Generated
ITX-INGREDIENT-B815D524D48EITX-INGREDIENT-CDFAB4966AAE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.95021
Jx
4.04136
Jy
4.38777
Bic
0.77487
Cic
0.85714
Phi
5.7708
Sic
0.77487
Log D
-3.278
Sc 0
14
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
-3.278
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/h3-5,7-12,14H,1-2H2/t3-,4-,5-,7-/m1/s1
Mol Wt
210.182
Pmi X
40.7291
Energy
4.62
Sc 3 C
5
Sc 3 P
20
Smiles
[C@@]([H])(C([H])([H])O[H])(C(=O)[C@@]([H])([C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[H])O[H])O[H]
Zagreb
60
Chi 3 C
1.04875
Chi 3 P
4.74172
Chi V 0
7.31514
Chi V 1
3.92988
Chi V 2
2.78609
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
43.599
Chi 3 Ch
0
Dipole X
-1.7172
Dipole Y
-2.29584
Dipole Z
-0.02276
Iac Mean
1.5
In Ch Ikey
INYHXAFWZQXELF-FNKGTGPASA-N
Is Chiral
0
Ob Score
1.2091.209082958
Suppress
0
Tcm Name
马桑叶
Chi V 3 C
0.42533
Chi V 3 P
1.69764
Es Sum D O
10.923
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
0.28164
Jurs Rncg
0.15018
Jurs Rncs
7.46675
Jurs Rpcg
0.2299
Jurs Rpcs
0.9995
Jurs Rpsa
0.71835
Jurs Sasa
355.884
Jurs Tasa
100.233
Jurs Tpsa
255.651
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
55.3158
Shadow Xz
41.0728
Shadow Yz
20.9978
Shadow Nu
2.9414
Tcm Name2
MA SANG YE
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/1626.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.86708
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
52.447
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
-1.216
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
-155.417
Jurs Dpsa 3
106.532
Jurs Fnsa 1
0.71835
Jurs Fnsa 2
-1.88241
Jurs Fnsa 3
-0.27176
Jurs Fpsa 1
0.28164
Jurs Fpsa 2
0.23793
Jurs Fpsa 3
0.02758
Jurs Pnsa 1
255.651
Jurs Pnsa 2
-669.916
Jurs Pnsa 3
-96.7137
Jurs Ppsa 1
100.233
Jurs Ppsa 3
9.81847
Jurs Wnsa 1
90.982
Jurs Wnsa 2
-238.413
Jurs Wnsa 3
-34.4189
Jurs Wpsa 1
35.6715
Jurs Wpsa 3
3.49423
Num Pi Bonds
0
Tcm Name En
Chinese Coriaria Leaf
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
-1.724
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.433
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
-3.278
Admet Ext Ppb
-10.9986
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
2.88749
Shadow Xyfrac
0.66433
Shadow Xzfrac
0.72107
Shadow Yzfrac
0.74176
Strain Energy
4.2
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
12.9439
Shadow Ylength
6.43273
Shadow Zlength
4.40059
Admet Bbb Level
4
Isomeric Smiles
C([C@H]([C@H]([C@H](C(=O)[C@@H](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
-2.3248
Admet Solubility
3.076
Canonical Smiles
C(C(C(C(C(=O)C(CO)O)O)O)O)O
Herb Alias Names
D-Altro-3-heptulose13059-96-6(2R,4R,5R,6R)-1,2,4,5,6,7-hexahydroxyheptan-3-oneCrocoseHept-3-uloseSCHEMBL605397DTXSID10926808CHEBI:195941C19612
Minimized Energy
0.42
Molecular Weight
210.070
Molecular Volume
158.46
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
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
0.231
Admet Ext Hepatotoxic
-6.52208
Admet Unknown Alog P98
0
Molecular Surface Area
218.99
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
12.2953
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.134
Admet Ext Ppb Applicability#Mdpvalue
0.046553
Molecular Fractional Polar Surface Area
0.632
Admet Ext Hepatotoxic Applicability#Md
8.07897
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000221
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.864242
Quantitative Estimate Of Drug Likeness（Qed）
0.262