Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 3Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27801
- Core Entity Id
- 34084
- Source Entity Count
- 1
- Preferred Name
- Nodakenin
- Name En
- Pubchem Id
- 73191
- Smiles Canonical
- CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C20H24O9
- Molecular Weight
- 408.4030
- Inchikey
- HXCGUCZXPFBNRD-DNLMCPORSA-N
- Inchi
- InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
- Isomeric Smiles
- CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- 495-31-8
- Ob Score
- 57.1200
- Mol Logp
- -0.3084
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5020
- Polar Surface Area
- 134.9100
- Molecular Volume
- 309.0400
- Alogp
- 0.2820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nodakenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nodakenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nodakenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nodakenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nodakenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白花前胡;独活;白芷;宽叶羌活;羌活;朝鲜当归;峨参;前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白芷;羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA QIAN HU;DU HUO;BAI ZHI;KUAN YE QIANG HUO;QIANG HUO;TU DANG GUI II;E SHEN;QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
草本植物羌活 Notopterygium incisum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica dahurica;Rhizoma et Radix Notopterygii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Whiteflower Hogfennel;Doubleteeth Pubescent Angelica;Dahurian AngeIica;Forbes Notopterygium;Incised Notopterygium;Gigantic AngeIica ;Woodland Beakchervil ;Common HogfenneI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Marmesinin
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Marmesinin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Marmesinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-[1-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
495-31-8
Role
alias
Source
TCMBank
Preferred
No
Name
495-31-8
Role
alias
Source
HERB_v2
Preferred
No
Name
495-31-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(.beta.-D-glucopyranosyloxy)-1- methylethyl]-2,3-dihydro-, (2R)
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXVE
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXVE
Role
alias
Source
SymMap_v2
Preferred
No
Name
AIDS071124
Role
alias
Source
TCMBank
Preferred
No
Name
C09279
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001251
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000563463
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000563463
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000563463
Role
alias
Source
itcmdb_public
Preferred
No
Name
NODAKENIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
NODAKENIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
NODAKENIN, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NODAKENIN, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Nodakenetin, b-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Nodakenetin, beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Nodakenetin, beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nodakenetin, beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Nodakenin
Role
alias
Source
TCMBank
Preferred
No
Name
S2KTH28M3N
Role
alias
Source
itcmdb_public
Preferred
No
Name
S2KTH28M3N
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000232306
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-S2KTH28M3N
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-S2KTH28M3N
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白花前胡;独活;白芷;宽叶羌活;羌活;朝鲜当归;峨参;前胡白芷;羌活BAI HUA QIAN HU;DU HUO;BAI ZHI;KUAN YE QIANG HUO;QIANG HUO;TU DANG GUI II;E SHEN;QIAN HU草本植物羌活 Notopterygium incisumAngelica dahurica;Rhizoma et Radix NotopterygiiWhiteflower Hogfennel;Doubleteeth Pubescent Angelica;Dahurian AngeIica;Forbes Notopterygium;Incised Notopterygium;Gigantic AngeIica ;Woodland Beakchervil ;Common HogfenneI(+)-Marmesinin(2R)-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one(2R)-2-[1-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one(2R)-2-[1-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one(2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one495-31-87H-Furo[3,2-g][1]benzopyran-7-one, 2-[1-(.beta.-D-glucopyranosyloxy)-1- methylethyl]-2,3-dihydro-, (2R)AC1NSXVEAIDS071124C09279MEGxp0_001251MLS000563463NODAKENIN [MI]NODAKENIN, (+)-Nodakenetin, b-D-glucopyranosideNodakenetin, beta-D-glucopyranosideS2KTH28M3NSMR000232306UNII-S2KTH28M3N1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
495-31-8
Hit
C0250
Herb
HBIN037195
Npass
NPC296377
Tcmid
15638
Tcmsp
MOL004792
Sym Map
SMIT00214
Tcm Id
185592251
Pub Chem
73191
Tcmbank
TCMBANKIN043057TCMBANKIN050515TCMBANKIN051429
Itcmdb Generated
ITX-INGREDIENT-9CD8928975BEITX-INGREDIENT-EBE1476A4BFD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92627
Jx
1.42087
Jy
1.51582
Bic
0.75368
Cic
0.9317
Phi
5.34309
Sic
0.80821
Log D
0.282
Sc 0
29
Sc 1
32
Sc 2
49
Type
Other ingredients
Alog P
0.282
Chi 0
20.9219
Chi 1
13.6907
Chi 2
13.5324
In Ch I
InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
Mol Wt
408.4030000000001
Pmi X
160.778182.434184.373
Cas Id
495-31-8
Energy
59.2359.9360
Sc 3 C
15
Sc 3 P
66
Smiles
CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)OO1[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])c(c([H])c3c(OC(=O)C([H])=C3[H])c4[H])c4O2)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])O[H]c12c(C([H])=C([H])C(=O)O1)c([H])c3c(O[C@@]([H])(C(C([H])([H])[H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])O[C@]4([H])C([H])([H])O[H])C([H])([H])[H])C3([H])[H])c2[H]
Zagreb
162
37 Flag
37
Chi 3 C
3.06084
Chi 3 P
11.6234
Chi V 0
16.0178
Chi V 1
9.41169
Chi V 2
7.98138
C Count
20
Kappa 1
22.2031
Kappa 2
8.50145
Kappa 3
4.34527
Mol Log P
-0.3084
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
98.827
Chi 3 Ch
0
Dipole X
-3.32711-3.35118-5.17636
Dipole Y
11.541411.63611.6462
Dipole Z
-0.394080.572210.59083
Iac Mean
1.4825
In Ch Ikey
HXCGUCZXPFBNRD-DNLMCPORSA-N
Is Chiral
0
Ob Score
57.1257.1202369157.120237
Suppress
0
Tcm Name
白花前胡;独活;白芷;宽叶羌活;羌活;朝鲜当归;峨参;前胡白芷;羌活
Chi V 3 C
1.57317
Chi V 3 P
5.52073
Es Sum D O
11.439
Es Sum T N
0
E Adj Equ
466.15
E Adj Mag
648.242
Hba Count
5
Hbd Count
4
Iac Total
78.5728
Jurs Rasa
0.558240.566010.5682
Jurs Rncg
0.11985
Jurs Rncs
5.213916.13854
Jurs Rpcg
0.20618
Jurs Rpcs
1.792761.84256
Jurs Rpsa
0.431790.433980.44175
Jurs Sasa
588.437590.424594.033
Jurs Tasa
331.615333.065335.48
Jurs Tpsa
254.944255.373262.417
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
103.013103.024103.177
Shadow Xz
67.371969.938170.0875
Shadow Yz
36.40240.580240.7868
Shadow Nu
2.921632.922292.93906
Tcm Name2
BAI HUA QIAN HU;DU HUO;BAI ZHI;KUAN YE QIANG HUO;QIANG HUO;TU DANG GUI II;E SHEN;QIAN HU草本植物羌活 Notopterygium incisum
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/nodakenin.mol2/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/羌活/宽叶羌活 Notopterygium forbesii/structure/nodakenin.mol2/TCM_database/2003_3d_all/6315.mol2
Reference
2,566, 660, 900, 3058, 5501, 5505
Chi V 3 Ch
0
Dipole Mag
12.031712.116712.7508
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
39.44
Es Sum Ss O
22.568
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5774
Kappa 2 Am
7.53007
Kappa 3 Am
3.75953
Num Hdonors
4
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.549
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.689
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.04
Es Sum Dss C
-0.446
Es Sum S Ch3
3.509
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-204.465-206.624-206.826
Jurs Dpsa 3
105.423105.448105.729
Jurs Fnsa 1
0.673150.673910.67574
Jurs Fnsa 2
-2.21029-2.21281-2.2188
Jurs Fnsa 3
-0.15625-0.15699-0.15862
Jurs Fpsa 1
0.324250.326080.32684
Jurs Fpsa 2
0.456780.459350.46042
Jurs Fpsa 3
0.019370.022170.02235
Jurs Pnsa 1
397.444397.632400.328
Jurs Pnsa 2
-1305.01-1305.62-1314.48
Jurs Pnsa 3
-92.2513-92.373-94.2219
Jurs Ppsa 1
190.806192.979193.704
Jurs Ppsa 3
11.507513.049713.197
Jurs Wnsa 1
233.981234.661237.808
Jurs Wnsa 2
-768.276-770.507-780.842
Jurs Wnsa 3
-54.3557-54.4674-55.9709
Jurs Wpsa 1
112.277113.94115.066
Jurs Wpsa 3
6.835857.67897.79181
Num Pi Bonds
0
Tcm Name En
Angelica dahurica;Rhizoma et Radix NotopterygiiWhiteflower Hogfennel;Doubleteeth Pubescent Angelica;Dahurian AngeIica;Forbes Notopterygium;Incised Notopterygium;Gigantic AngeIica ;Woodland Beakchervil ;Common HogfenneI
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
136.283
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
4
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.025
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.224
Es Sum Sss Nh
0
Es Sum Ssss C
-0.959
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
4
Admet Alog P98
0.283
Admet Ext Ppb
-15.6304
Drug Likeness
0.502
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
2
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
9
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
21
Organic Count
29
Rad Of Gyration
4.72124.724184.82015
Shadow Xyfrac
0.57010.571860.63236
Shadow Xzfrac
0.611460.620530.6207
Shadow Yzfrac
0.652870.660.66062
Strain Energy
35.7637.7640.42
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
408.142
Molecular Sasa
571.897
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.941818.167718.1978
Shadow Ylength
9.079389.930229.93092
Shadow Zlength
6.140996.191716.21691
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
4
Isomeric Smiles
CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
500.841
Molecule Weight
408.44
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.82591
Admet Solubility
-2.269
Canonical Smiles
CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
495-31-8(+)-MarmesininUNII-S2KTH28M3NS2KTH28M3NNodakenetin, beta-D-glucopyranosideNODAKENIN [MI](2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-oneNODAKENIN, (+)-MLS000563463
Minimized Energy
19.5122.2423.47
Molecular Volume
309.04311.44312.47
Molecular Weight
408.399408.4
Molecule Formula
C20H24O9
Num Macro Chains
0
Molecular Formula
C20H24O9
Molecular Formula
C20H24O9
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
209.62
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.776
Admet Ext Hepatotoxic
-7.47218
Admet Unknown Alog P98
0
Molecular Surface Area
386.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
134.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.366
Admet Ext Ppb Applicability#Md
13.4545
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.5618
Admet Ext Ppb Applicability#Mdpvalue
0.001054
Molecular Fractional Polar Surface Area
0.348
Admet Ext Hepatotoxic Applicability#Md
12.324
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000414.1e-05