Relationship Network
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36300
- Core Entity Id
- 43541
- Source Entity Count
- 1
- Preferred Name
- Vanilloloside
- Name En
- Pubchem Id
- 44577222
- Smiles Canonical
- COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C14H20O8
- Molecular Weight
- 316.3060
- Inchikey
- SIMPNXWTAVEOTO-RKQHYHRCSA-N
- Inchi
- InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- 8.5770
- Mol Logp
- -1.6338
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4380
- Polar Surface Area
- 128.8400
- Molecular Volume
- 246.6100
- Alogp
- -0.9630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vanilloloside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vanilloloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vanilloloside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vanilloloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vanilloloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
vanilloloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
荷叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(4-(hydroxymethyl)-2-methoxy-phenoxy)tetrahydropyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(4-(hydroxymethyl)-2-methoxy-phenoxy)tetrahydropyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
74950-96-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
74950-96-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68967
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68967
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucovanillyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucovanillyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UU9VCO3B28
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-UU9VCO3B28
Role
alias
Source
HERB_v2
Preferred
No
Name
UU9VCO3B28
Role
alias
Source
itcmdb_public
Preferred
No
Name
UU9VCO3B28
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillyl alcohol 4-o-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanillyl alcohol 4-o-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 4-(hydroxymethyl)-2-methoxyphenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 4-(hydroxymethyl)-2-methoxyphenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
vanilloloside
Role
alias
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
荷叶Nelumbo nucifera(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(4-(hydroxymethyl)-2-methoxy-phenoxy)tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol74950-96-2CHEBI:68967Glucovanillyl alcoholUNII-UU9VCO3B28UU9VCO3B28Vanillyl alcohol 4-o-beta-D-glucopyranosidebeta-D-Glucopyranoside, 4-(hydroxymethyl)-2-methoxyphenyl16.化湿药(9-9)dampness-resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047748
Npass
NPC166040
Tcmid
22322
Tcmsp
MOL002646MOL006423
Sym Map
SMIT04851
Pub Chem
44577222
Tcmbank
TCMBANKIN039573
Etcm Ingredient
Vanilloloside
Itcmdb Generated
ITX-INGREDIENT-AFF472A46C58
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.4474
Jx
2.05874
Jy
2.22347
Bic
0.73342
Cic
1.01203
Phi
5.83984
Sic
0.77305
Log D
-0.963
Sc 0
22
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
-0.963
Chi 0
16.2756
Chi 1
10.5108
Chi 2
8.99289
In Ch I
InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
Mol Wt
316.306
Pmi X
178.35
Energy
15.63
Sc 3 C
8
Sc 3 P
43
Smiles
c1(OC([H])([H])[H])c([H])c(C([H])([H])O[H])c([H])c([H])c1O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2
Zagreb
110
37 Flag
37
Chi 3 C
1.44814
Chi 3 P
8.23138
Chi V 0
11.9938
Chi V 1
6.76382
Chi V 2
4.95845
C Count
14
Kappa 1
18.3403
Kappa 2
8.20312
Kappa 3
4.11033
Mol Log P
-1.6338
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.462
Chi 3 Ch
0
Dipole X
2.34457
Dipole Y
0.43687
Dipole Z
-0.26079
Iac Mean
1.4937
In Ch Ikey
SIMPNXWTAVEOTO-RKQHYHRCSA-N
Is Chiral
0
Ob Score
8.5778.5770318.5770314
Suppress
0
Tcm Name
荷叶
Chi V 3 C
0.64568
Chi V 3 P
3.50218
Es Sum D O
0
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
3
Hbd Count
5
Iac Total
62.7358
Jurs Rasa
0.4964
Jurs Rncg
0.12822
Jurs Rncs
5.38548
Jurs Rpcg
0.18143
Jurs Rpcs
1.22701
Jurs Rpsa
0.50359
Jurs Sasa
488.5
Jurs Tasa
242.492
Jurs Tpsa
246.008
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
85.083
Shadow Xz
45.2234
Shadow Yz
34.9343
Shadow Nu
2.83113
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/16.化湿药(9-9)/荷叶/structure/vanilloloside.mol2
Reference
4717
Chi V 3 Ch
0
Dipole Mag
2.39914
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
47.577
Es Sum Ss O
15.863
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.257
Kappa 2 Am
7.44491
Kappa 3 Am
3.64207
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.673
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.144
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
1.413
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-109.304
Jurs Dpsa 3
110.523
Jurs Fnsa 1
0.61187
Jurs Fnsa 2
-1.87802
Jurs Fnsa 3
-0.19645
Jurs Fpsa 1
0.38812
Jurs Fpsa 2
0.41115
Jurs Fpsa 3
0.0298
Jurs Pnsa 1
298.902
Jurs Pnsa 2
-917.411
Jurs Pnsa 3
-95.9631
Jurs Ppsa 1
189.598
Jurs Ppsa 3
14.5601
Jurs Wnsa 1
146.013
Jurs Wnsa 2
-448.155
Jurs Wnsa 3
-46.878
Jurs Wpsa 1
92.6186
Jurs Wpsa 3
7.1126
Num Pi Bonds
0
Tcm Name En
Nelumbo nucifera
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
130.867
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.707
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.799
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
-0.963
Admet Ext Ppb
-15.56
Drug Likeness
0.438
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
8
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
2.94854
Shadow Xyfrac
0.64379
Shadow Xzfrac
0.73737
Shadow Yzfrac
0.74836
Strain Energy
18.25
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
316.116
Molecular Sasa
492.136
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.177
Shadow Ylength
10.0295
Shadow Zlength
4.65433
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
428.991
Molecule Weight
316.34
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.78163
Admet Solubility
-0.167
Canonical Smiles
COC1=C(C=CC(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
74950-96-2UU9VCO3B28Glucovanillyl alcoholCHEBI:68967Vanillyl alcohol 4-o-beta-D-glucopyranosidebeta-D-Glucopyranoside, 4-(hydroxymethyl)-2-methoxyphenylUNII-UU9VCO3B28(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(4-(hydroxymethyl)-2-methoxy-phenoxy)tetrahydropyran-3,4,5-triol
Minimized Energy
-2.62
Molecular Weight
316.120
Molecular Volume
246.61
Molecular Weight
316.304
Num Macro Chains
0
Molecular Formula
C14H20O8
Molecular Formula
C14H20O8
Molecular Formula
C14H20O8
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
212.251
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.941
Admet Ext Hepatotoxic
-7.15194
Admet Unknown Alog P98
0
Molecular Surface Area
313.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
128.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.431
Admet Ext Ppb Applicability#Md
11.2095
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.9278
Admet Ext Ppb Applicability#Mdpvalue
0.379782
Molecular Fractional Polar Surface Area
0.41
Admet Ext Hepatotoxic Applicability#Md
9.05893
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.427477
Quantitative Estimate Of Drug Likeness（Qed）
0.438