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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33122
- Core Entity Id
- 40009
- Source Entity Count
- 1
- Preferred Name
- Sequoyitol
- Name En
- Pubchem Id
- 439990
- Smiles Canonical
- COC1C(C(C(C(C1O)O)O)O)O
- Molecular Formula
- C7H14O6
- Molecular Weight
- 194.1830
- Inchikey
- DSCFFEYYQKSRSV-MVWKSXLKSA-N
- Inchi
- InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7?
- Isomeric Smiles
- COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O
- Cas Id
- 523-92-2
- Ob Score
- 20.6410
- Mol Logp
- -3.1805
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3010
- Polar Surface Area
- 110.3800
- Molecular Volume
- 149.8900
- Alogp
- -2.6560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sequoyitol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sequoyitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sequoyitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sequoyitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sequoyitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白果叶(银杏叶)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI GUO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginkgo Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4R,5S)-6-Methoxycyclohexane-1,2,3,4,5-pentaol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,4R,5S)-6-Methoxycyclohexane-1,2,3,4,5-pentaol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4R,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4R,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-Methyl-scyllo-inositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-Methyl-scyllo-inositol
Role
alias
Source
HERB_v2
Preferred
No
Name
1D-5-O-Methyl-myo-inositol
Role
alias
Source
HERB_v2
Preferred
No
Name
1D-5-O-Methyl-myo-inositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-O-Methyl-myo-inositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-O-Methyl-myo-inositol
Role
alias
Source
HERB_v2
Preferred
No
Name
523-92-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
523-92-2
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methyl-scyllo-inositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methyl-scyllo-inositol
Role
alias
Source
HERB_v2
Preferred
No
Name
栗柄金粉蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI BING JIN FEN JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lucidum Onychium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白果叶(银杏叶)BAI GUO YEGinkgo Leaf(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol(1R,2S,4R,5S)-6-Methoxycyclohexane-1,2,3,4,5-pentaol(1R,2S,4R,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol1-O-Methyl-scyllo-inositol1D-5-O-Methyl-myo-inositol5-O-Methyl-myo-inositol523-92-2O-Methyl-scyllo-inositol栗柄金粉蕨LI BING JIN FEN JUELucidum Onychium
Cross References
Trusted external identifiers retained for this final record.
Cas
523-92-2
Herb
HBIN043768
Npass
NPC139053
Tcmid
19742
Tcmsp
MOL011603
Sym Map
SMIT12479
Pub Chem
439990
Tcmbank
TCMBANKIN042659TCMBANKIN056387
Itcmdb Generated
ITX-INGREDIENT-A2F30229593DITX-INGREDIENT-3D232A78BCEF
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.91434
Jx
2.6203
Jy
2.84167
Bic
0.51732
Cic
1.78609
Phi
3.22542
Sic
0.51732
Log D
-2.656
Sc 0
13
Sc 1
13
Sc 2
19
Type
Other ingredients
Alog P
-2.656
Chi 0
10.1712
Chi 1
6.0021
Chi 2
5.36768
In Ch I
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7?
Mol Wt
194.183
Pmi X
77.9503
Cas Id
523-92-2
Energy
3.71
Sc 3 C
6
Sc 3 P
26
Smiles
[C@]1([H])(O[H])[C@@]([H])(O[H])C([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C1([H])O[H]
Zagreb
64
Chi 3 C
1.09833
Chi 3 P
5.13947
Chi V 0
7.10841
Chi V 1
3.93494
Chi V 2
3.15328
Kappa 1
11.0769
Kappa 2
4.02216
Kappa 3
1.77514
Mol Log P
-3.180499999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
40.526
Chi 3 Ch
0
Dipole X
-0.83371
Dipole Y
-0.82142
Dipole Z
0.22861
Iac Mean
1.47843
In Ch Ikey
DSCFFEYYQKSRSV-MVWKSXLKSA-N
Is Chiral
0
Ob Score
20.6409651220.641
Suppress
0
Tcm Name
白果叶(银杏叶)
Chi V 3 C
0.50889
Chi V 3 P
2.34501
Es Sum D O
0
Es Sum T N
0
E Adj Equ
129.949
E Adj Mag
199.421
Hba Count
1
Hbd Count
5
Iac Total
39.9177
Jurs Rasa
0.35076
Jurs Rncg
0.1675
Jurs Rncs
6.82024
Jurs Rpcg
0.16165
Jurs Rpcs
1.13225
Jurs Rpsa
0.64923
Jurs Sasa
327.759
Jurs Tasa
114.966
Jurs Tpsa
212.792
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
51.1521
Shadow Xz
29.4948
Shadow Yz
24.7854
Shadow Nu
2.46926
Tcm Name2
BAI GUO YE
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2007_3d_all/19757.mol2
Reference
660, 4707
Chi V 3 Ch
0
Dipole Mag
1.19249
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
46.074
Es Sum Ss O
4.673
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8384
Kappa 2 Am
3.86871
Kappa 3 Am
1.68816
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
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
1.23
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-97.8258
Jurs Dpsa 3
90.5817
Jurs Fnsa 1
0.64923
Jurs Fnsa 2
-1.50169
Jurs Fnsa 3
-0.25103
Jurs Fpsa 1
0.35076
Jurs Fpsa 2
0.24762
Jurs Fpsa 3
0.02534
Jurs Pnsa 1
212.792
Jurs Pnsa 2
-492.189
Jurs Pnsa 3
-82.2755
Jurs Ppsa 1
114.966
Jurs Ppsa 3
8.30625
Jurs Wnsa 1
69.7445
Jurs Wnsa 2
-161.319
Jurs Wnsa 3
-26.9665
Jurs Wpsa 1
37.6813
Jurs Wpsa 3
2.72244
Num Pi Bonds
0
Tcm Name En
Ginkgo Leaf
Admet Psa 2 D
113.007
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
-8.479
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
-2.656
Admet Ext Ppb
-8.0562
Drug Likeness
0.301
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
1
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
14
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.66646
Shadow Xyfrac
0.62585
Shadow Xzfrac
0.76122
Shadow Yzfrac
0.7488
Strain Energy
3.39
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
194.079
Molecular Sasa
330.949
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.78138
Shadow Ylength
8.35588
Shadow Zlength
3.96125
Admet Bbb Level
4
Isomeric Smiles
COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O
Molecular Savol
286.637
Molecule Weight
194.21
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.13448
Admet Solubility
2.328
Canonical Smiles
COC1C(C(C(C(C1O)O)O)O)O
Herb Alias Names
523-92-25-O-Methyl-myo-inositol1D-5-O-Methyl-myo-inositolO-Methyl-scyllo-inositol1-O-Methyl-scyllo-inositol(1R,2S,4R,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol(1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol(1R,2S,4R,5S)-6-Methoxycyclohexane-1,2,3,4,5-pentaol(1R,2S,3r,4R,5S,6r)-6-methoxycyclohexane-1,2,3,4,5-pentol
Minimized Energy
0.32
Molecular Volume
149.89
Molecular Weight
194.182
Num Macro Chains
0
Molecular Formula
C7H14O6
Molecular Formula
C7H14O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
200.19
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
0.173
Admet Ext Hepatotoxic
-2.55601
Admet Unknown Alog P98
0
Molecular Surface Area
194.24
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
6
Molecular Polar Surface Area
110.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.604
Admet Ext Ppb Applicability#Md
12.1863
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6833
Admet Ext Ppb Applicability#Mdpvalue
0.061241
Molecular Fractional Polar Surface Area
0.568
Admet Ext Hepatotoxic Applicability#Md
8.94505
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000005
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.484847