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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15096
- Core Entity Id
- 19944
- Source Entity Count
- 1
- Preferred Name
- Coniferin
- Name En
- Pubchem Id
- 5280372
- Smiles Canonical
- COc1cc(/C=C/CO)ccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C16H22O8
- Molecular Weight
- 342.3440
- Inchikey
- SFLMUHDGSQZDOW-FAOXUISGSA-N
- Inchi
- InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- 109664-02-0
- Ob Score
- 31.1100
- Mol Logp
- -1.1206
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4400
- Polar Surface Area
- 128.8400
- Molecular Volume
- 270.6200
- Alogp
- -0.4950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coniferin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coniferin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coniferin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coniferin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
coniferin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Phellodendron chinense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-coniferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-coniferin
Role
alias
Source
HERB_v2
Preferred
No
Name
124151-33-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
124151-33-3
Role
alias
Source
HERB_v2
Preferred
No
Name
24-ethyl-5-bravery were steroids-3 beta alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
531-29-3
Role
alias
Source
HERB_v2
Preferred
No
Name
531-29-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
531-29-3
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_002032
Role
alias
Source
TCMBank
Preferred
No
Name
Abietin
Role
alias
Source
HERB_v2
Preferred
No
Name
Abietin
Role
alias
Source
itcmdb_public
Preferred
No
Name
C00761
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16220
Role
alias
Source
TCMBank
Preferred
No
Name
Coniferin
Role
alias
Source
TCMBank
Preferred
No
Name
Coniferoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coniferoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Coniferyl alcohol beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Coniferyl alcohol beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Coniferyl alcohol beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laricin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laricin
Role
alias
Source
HERB_v2
Preferred
No
Name
M6616XLU2J
Role
alias
Source
itcmdb_public
Preferred
No
Name
M6616XLU2J
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000873
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000563468
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000470885
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-M6616XLU2J
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M6616XLU2J
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2-methoxyphenyl (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
席娟鸦葱;细卷鸦葱;四棱蜡树;毛泡桐;杜仲;松科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI JUAN YA CONG;Asparagus sp;SI LENG LA SHU;Lonicera sp.;MAO PAO TONG;DU ZHONG;Beta sp.;Abies sp;Larix sp. (Pinaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scorzonera;Blue Ash;Royal Paulownia;Eucommia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄柏Phellodendron chinense(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol(E)-coniferin124151-33-324-ethyl-5-bravery were steroids-3 beta alcohol4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside531-29-3ACon1_002032AbietinC00761CHEBI:16220ConiferosideConiferyl alcohol beta-D-glucosideLaricinM6616XLU2JMEGxp0_000873MLS000563468SMR000470885UNII-M6616XLU2Jbeta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2-methoxyphenyl (VAN)2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal席娟鸦葱;细卷鸦葱;四棱蜡树;毛泡桐;杜仲;松科XI JUAN YA CONG;Asparagus sp;SI LENG LA SHU;Lonicera sp.;MAO PAO TONG;DU ZHONG;Beta sp.;Abies sp;Larix sp. (Pinaceae)Scorzonera;Blue Ash;Royal Paulownia;Eucommia
Cross References
Trusted external identifiers retained for this final record.
Cas
109664-02-0
Herb
HBIN021356
Npass
NPC60348
Tcmid
3981
Tcmsp
MOL000519MOL002649
Sym Map
SMIT00408
Tcm Id
1488414885
Pub Chem
5280372
Tcmbank
TCMBANKIN038435TCMBANKIN054406
Etcm Ingredient
Coniferin
Itcmdb Generated
ITX-INGREDIENT-24D3FA3D0DE1ITX-INGREDIENT-0404DD35B982
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.65726
Jx
2.06826
Jy
2.21903
Bic
0.75283
Cic
0.92769
Phi
6.84007
Sic
0.79766
Log D
-0.495
Sc 0
24
Sc 1
25
Sc 2
34
Type
Blood ingredients,Other ingredients
Alog P
-0.495
Chi 0
17.6899
Chi 1
11.5108
Chi 2
9.72687
In Ch I
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
Mol Wt
342.3440000000001
Pmi X
152.592
Cas Id
109664-02-0
Energy
37.58
Sc 3 C
8
Sc 3 P
45
Smiles
c1(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c(OC([H])([H])[H])c([H])c(\C([H])=C([H])\C([H])([H])O[H])c([H])c1[H]
Zagreb
118
37 Flag
37
Chi 3 C
1.44814
Chi 3 P
8.61996
Chi V 0
13.1485
Chi V 1
7.44052
Chi V 2
5.31036
C Count
16
Kappa 1
20.3136
Kappa 2
9.62975
Kappa 3
5.01925
Mol Log P
-1.1206
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
83.781
Chi 3 Ch
0
Dipole X
-4.46815
Dipole Y
2.01634
Dipole Z
1.80797
Iac Mean
1.47774
In Ch Ikey
SFLMUHDGSQZDOW-FAOXUISGSA-N
Is Chiral
0
Ob Score
31.10999931.109999231.11
Suppress
0
Tcm Name
黄柏
Chi V 3 C
0.62405
Chi V 3 P
3.69496
Es Sum D O
0
Es Sum T N
0
E Adj Equ
310.179
E Adj Mag
413.947
Hba Count
3
Hbd Count
5
Iac Total
67.9763
Jurs Rasa
0.52139
Jurs Rncg
0.12357
Jurs Rncs
4.84602
Jurs Rpcg
0.18255
Jurs Rpcs
1.05818
Jurs Rpsa
0.4786
Jurs Sasa
535.954
Jurs Tasa
279.446
Jurs Tpsa
256.508
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
92.8179
Shadow Xz
52.556
Shadow Yz
33.6168
Shadow Nu
3.50709
Tcm Name2
XI JUAN YA CONG;Asparagus sp;SI LENG LA SHU;Lonicera sp.;MAO PAO TONG;DU ZHONG;Beta sp.;Abies sp;Larix sp. (Pinaceae)
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄柏/structure/coniferin.mol2
Reference
2, 658, 660, 4415
Chi V 3 Ch
0
Dipole Mag
5.22481
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
47.512
Es Sum Ss O
16.065
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.9713
Kappa 2 Am
8.65319
Kappa 3 Am
4.3933
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
4.941
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.372
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.256
Es Sum Dss C
0
Es Sum S Ch3
1.439
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-166.902
Jurs Dpsa 3
116.503
Jurs Fnsa 1
0.6557
Jurs Fnsa 2
-2.08823
Jurs Fnsa 3
-0.19129
Jurs Fpsa 1
0.34429
Jurs Fpsa 2
0.3625
Jurs Fpsa 3
0.02608
Jurs Pnsa 1
351.428
Jurs Pnsa 2
-1119.19
Jurs Pnsa 3
-102.521
Jurs Ppsa 1
184.526
Jurs Ppsa 3
13.9819
Jurs Wnsa 1
188.349
Jurs Wnsa 2
-599.836
Jurs Wnsa 3
-54.9467
Jurs Wpsa 1
98.8974
Jurs Wpsa 3
7.49367
Num Pi Bonds
0
Tcm Name En
Phellodendron chinense
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
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
-0.627
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.795
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
-0.495
Admet Ext Ppb
-14.9003
Drug Likeness
0.44
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
2
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
22
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
3.39628
Shadow Xyfrac
0.57012
Shadow Xzfrac
0.67921
Shadow Yzfrac
0.72416
Strain Energy
25.92
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
342.131
Molecular Sasa
535.235
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4733
Shadow Ylength
9.88291
Shadow Zlength
4.69713
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
467.728
Molecule Weight
314.41
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-11.5097
Admet Solubility
-0.491
Canonical Smiles
COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
531-29-3(E)-coniferinAbietinLaricin124151-33-3Coniferyl alcohol beta-D-glucosideConiferosideUNII-M6616XLU2JM6616XLU2J
Minimized Energy
11.66
Molecular Weight
342.130
Molecular Volume
270.62
Molecular Weight
342.341
Molecule Formula
C16H22O8
Num Macro Chains
0
Molecular Formula
C16H22O8
Molecular Formula
C16H22O8
Molecular Formula
C16H22O8
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
212.251
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.876
Admet Ext Hepatotoxic
-9.86654
Admet Unknown Alog P98
0
Molecular Surface Area
344.34
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
0.396
Admet Ext Ppb Applicability#Md
13.1704
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.458
Admet Ext Ppb Applicability#Mdpvalue
0.003081
Molecular Fractional Polar Surface Area
0.374
Admet Ext Hepatotoxic Applicability#Md
12.3066
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
4.4e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.440