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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36618
- Core Entity Id
- 43896
- Source Entity Count
- 1
- Preferred Name
- Volemitol
- Name En
- Pubchem Id
- 441439
- Smiles Canonical
- C(C(C(C(C(C(CO)O)O)O)O)O)O
- Molecular Formula
- C7H16O7
- Molecular Weight
- 212.1980
- Inchikey
- OXQKEKGBFMQTML-KVTDHHQDSA-N
- Inchi
- InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1
- Isomeric Smiles
- C([C@H]([C@H](C([C@@H]([C@@H](CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.2245
- Num H Donors
- 7
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2360
- Polar Surface Area
- 141.6100
- Molecular Volume
- 164.9800
- Alogp
- -3.4510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Volemitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Volemitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
volemitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
Role
alias
Source
HERB_v2
Preferred
No
Name
488-38-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
488-38-0
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glycero-D-manno-heptitol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glycero-D-manno-heptitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Volemitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Volemitol
Role
alias
Source
HERB_v2
Preferred
No
Name
D-glycero-D-talo-heptitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-glycero-D-talo-heptitol
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-675-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-675-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Q4DGQ5L6AJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q4DGQ5L6AJ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Q4DGQ5L6AJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Q4DGQ5L6AJ
Role
alias
Source
HERB_v2
Preferred
No
Name
VOLEMITOL, D-
Role
alias
Source
HERB_v2
Preferred
No
Name
VOLEMITOL, D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Volemitol+V2J2J2:T2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
高报春; 黑石耳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO BAO CHUN; HEI SHI ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oxlip
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol488-38-0D-Glycero-D-manno-heptitolD-VolemitolD-glycero-D-talo-heptitolEINECS 207-675-2Q4DGQ5L6AJUNII-Q4DGQ5L6AJVOLEMITOL, D-Volemitol+V2J2J2:T2高报春; 黑石耳GAO BAO CHUN; HEI SHI EROxlip
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048157
Npass
NPC248933
Tcmid
22591
Pub Chem
441439
Tcmbank
TCMBANKIN010676TCMBANKIN054136
Itcmdb Generated
ITX-INGREDIENT-FA7033B0F43B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.20988
Jx
3.96668
Jy
4.30488
Bic
0.59719
Cic
1.59746
Phi
6.12485
Sic
0.58042
Log D
-3.451
Sc 0
14
Sc 1
13
Sc 2
17
Alog P
-3.451
Chi 0
11.301
Chi 1
6.45079
Chi 2
5.34841
In Ch I
InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2/t3-,4-,5-,6-/m1/s1
Mol Wt
212.198
Pmi X
42.3825
Energy
1.85
Sc 3 C
5
Sc 3 P
20
Smiles
C(C(C(C(C(C(CO)O)O)O)O)O)O
Zagreb
60
Chi 3 C
1.04875
Chi 3 P
4.74172
Chi V 0
7.43145
Chi V 1
4.07327
Chi V 2
2.97162
Kappa 1
14
Kappa 2
6.4775
Kappa 3
3.96
Mol Log P
-4.224499999999997
Sc 3 Ch
0
Alog P Mr
44.366
Chi 3 Ch
0
Dipole X
-0.0194
Dipole Y
-1.72245
Dipole Z
0.72529
Iac Mean
1.46345
In Ch Ikey
OXQKEKGBFMQTML-KVTDHHQDSA-N
Is Chiral
0
Tcm Name
高报春;
黑石耳
Chi V 3 C
0.46901
Chi V 3 P
1.86238
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
0
Hbd Count
7
Iac Total
43.9037
Jurs Rasa
0.25366
Jurs Rncg
0.1444
Jurs Rncs
7.24103
Jurs Rpcg
0.16158
Jurs Rpcs
0.89762
Jurs Rpsa
0.74633
Jurs Sasa
367.523
Jurs Tasa
93.2291
Jurs Tpsa
274.294
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
51.2327
Shadow Xz
46.1197
Shadow Yz
24.3593
Shadow Nu
2.10749
Tcm Name2
GAO BAO CHUN;
HEI SHI ER
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/8933.mol2
Reference
658, 660
Chi V 3 Ch
0
Dipole Mag
1.86902
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
61.927
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.72
Kappa 2 Am
6.24985
Kappa 3 Am
3.78648
Num Hdonors
7
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
0
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
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
-181.065
Jurs Dpsa 3
114.848
Jurs Fnsa 1
0.74633
Jurs Fnsa 2
-2.03387
Jurs Fnsa 3
-0.29094
Jurs Fpsa 1
0.25366
Jurs Fpsa 2
0.17425
Jurs Fpsa 3
0.02155
Jurs Pnsa 1
274.294
Jurs Pnsa 2
-747.494
Jurs Pnsa 3
-106.927
Jurs Ppsa 1
93.2291
Jurs Ppsa 3
7.92152
Jurs Wnsa 1
100.809
Jurs Wnsa 2
-274.721
Jurs Wnsa 3
-39.2981
Jurs Wpsa 1
34.2639
Jurs Wpsa 3
2.91134
Num Pi Bonds
0
Tcm Name En
Oxlip
Admet Psa 2 D
145.708
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
7
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.583
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.679
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
7
Admet Alog P98
-3.451
Admet Ext Ppb
-10.6532
Drug Likeness
0.236
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
0
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
16
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
2.83012
Shadow Xyfrac
0.63076
Shadow Xzfrac
0.58411
Shadow Yzfrac
0.63205
Strain Energy
3.46
Es Count Ss Ch2
2
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
212.09
Molecular Sasa
367.898
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8996
Shadow Ylength
6.29652
Shadow Zlength
6.12081
Admet Bbb Level
4
Isomeric Smiles
C([C@H]([C@H](C([C@@H]([C@@H](CO)O)O)O)O)O)O
Molecular Savol
318.412
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.38199
Admet Solubility
3.386
Canonical Smiles
C(C(C(C(C(C(CO)O)O)O)O)O)O
Herb Alias Names
D-glycero-D-talo-heptitol488-38-0D-Glycero-D-manno-heptitolD-Volemitol(2R,3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptolUNII-Q4DGQ5L6AJQ4DGQ5L6AJVOLEMITOL, D-EINECS 207-675-2
Minimized Energy
-1.61
Molecular Volume
164.98
Molecular Weight
212.2 g/mol
Num Macro Chains
0
Molecular Formula
C7H16O7
Molecular Formula
C7H16O7
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
265.162
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
4
Molecular Solubility
0.654
Admet Ext Hepatotoxic
-4.31558
Admet Unknown Alog P98
0
Molecular Surface Area
222.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
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
141.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.72
Admet Ext Ppb Applicability#Md
10.3446
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4783
Admet Ext Ppb Applicability#Mdpvalue
0.799153
Molecular Fractional Polar Surface Area
0.636
Admet Ext Hepatotoxic Applicability#Md
6.76524
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998478