Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 6Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25495
- Core Entity Id
- 31532
- Source Entity Count
- 1
- Preferred Name
- Majoroside
- Name En
- Pubchem Id
- 5319221
- Smiles Canonical
- CC1=C2C(CC1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC
- Molecular Formula
- C17H24O10
- Molecular Weight
- 388.3690
- Inchikey
- FTOKJPLQUSVDHI-KOGWUIJCSA-N
- Inchi
- InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5,7,9-10,12-14,16-22H,3-4H2,1-2H3/t7?,9-,10+,12+,13-,14+,16-,17-/m0/s1
- Isomeric Smiles
- CC1=C2[C@@H](OC=C(C2C[C@@H]1O)C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- 14.1267
- Mol Logp
- -2.0866
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2670
- Polar Surface Area
- 155.1400
- Molecular Volume
- 298.7500
- Alogp
- -1.6860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Majoroside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Majoroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Majoroside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Majoroside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Majoroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Majoroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大车前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA CHE QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rippleseed Plantain
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大车前DA CHE QIANRippleseed Plantain
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034288
Npass
NPC89143
Tcmid
13399
Tcmsp
MOL007787
Sym Map
SMIT09160
Pub Chem
5319221
Tcmbank
TCMBANKIN040084
Etcm Ingredient
Majoroside
Itcmdb Generated
ITX-INGREDIENT-22EF0DD7E90A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83803
Jx
1.7374
Jy
1.87614
Bic
0.7676
Cic
0.91684
Phi
6.10638
Sic
0.80717
Log D
-1.686
Sc 0
27
Sc 1
29
Sc 2
43
Type
Other ingredients
Alog P
-1.686
Chi 0
19.8779
Chi 1
12.7941
Chi 2
11.6773
In Ch I
InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5,7,9-10,12-14,16-22H,3-4H2,1-2H3/t7?,9-,10+,12+,13-,14+,16-,17-/m0/s1
Mol Wt
388.3690000000001
Pmi X
261.641
Energy
35.07
Sc 3 C
12
Sc 3 P
61
Zagreb
144
37 Flag
37
Chi 3 C
2.12448
Chi 3 P
10.8641
Chi V 0
14.8877
Chi V 1
8.58118
Chi V 2
6.80858
C Count
17
Kappa 1
21.7027
Kappa 2
8.78853
Kappa 3
4.02472
Mol Log P
-2.086599999999999
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.579
Chi 3 Ch
0
Dipole X
6.43185
Dipole Y
-0.56809
Dipole Z
-1.46368
Iac Mean
1.50094
In Ch Ikey
FTOKJPLQUSVDHI-KOGWUIJCSA-N
Is Chiral
0
Ob Score
14.126676514.12667714.127
Suppress
0
Tcm Name
大车前
Chi V 3 C
1.00411
Chi V 3 P
5.26477
Es Sum D O
11.963
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
5
Hbd Count
5
Iac Total
76.5484
Jurs Rasa
0.49663
Jurs Rncg
0.10951
Jurs Rncs
4.62334
Jurs Rpcg
0.19907
Jurs Rpcs
1.68286
Jurs Rpsa
0.50336
Jurs Sasa
548.09
Jurs Tasa
272.2
Jurs Tpsa
275.89
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
98.3543
Shadow Xz
51.624
Shadow Yz
38.8487
Shadow Nu
2.72281
Tcm Name2
DA CHE QIAN
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2007_3d_all/13406.mol2
Reference
1231
Chi V 3 Ch
0
Dipole Mag
6.6207
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
49.341
Es Sum Ss O
21.193
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5224
Kappa 2 Am
8.03379
Kappa 3 Am
3.6017
Num Hdonors
5
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
1.18
Es Sum Dss C
0.703
Es Sum S Ch3
2.911
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-139.428
Jurs Dpsa 3
118.018
Jurs Fnsa 1
0.62719
Jurs Fnsa 2
-2.25381
Jurs Fnsa 3
-0.18283
Jurs Fpsa 1
0.3728
Jurs Fpsa 2
0.54481
Jurs Fpsa 3
0.03249
Jurs Pnsa 1
343.759
Jurs Pnsa 2
-1235.29
Jurs Pnsa 3
-100.205
Jurs Ppsa 1
204.331
Jurs Ppsa 3
17.8128
Jurs Wnsa 1
188.411
Jurs Wnsa 2
-677.049
Jurs Wnsa 3
-54.9216
Jurs Wpsa 1
111.992
Jurs Wpsa 3
9.76303
Num Pi Bonds
0
Tcm Name En
Rippleseed Plantain
Admet Psa 2 D
157.098
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.342
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.619
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
-1.686
Admet Ext Ppb
-15.949
Drug Likeness
0.267
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
1
Es Count Dss C
4
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
10
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
27
Rad Of Gyration
2.98027
Shadow Xyfrac
0.66292
Shadow Xzfrac
0.68827
Shadow Yzfrac
0.71296
Strain Energy
18.29
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
8
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
388.137
Molecular Sasa
546.284
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2907
Shadow Ylength
10.3818
Shadow Zlength
5.24851
Admet Bbb Level
4
Isomeric Smiles
CC1=C2[C@@H](OC=C(C2C[C@@H]1O)C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
474.515
Molecule Weight
388.41
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.81359
Admet Solubility
-0.717
Canonical Smiles
CC1=C2C(CC1O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC
Minimized Energy
16.78
Molecular Weight
388.140
Molecular Volume
298.75
Molecular Weight
388.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H24O10
Molecular Formula
C17H24O10
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
245.121
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.876
Admet Ext Hepatotoxic
-9.49847
Admet Unknown Alog P98
0
Molecular Surface Area
371.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
155.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.448
Admet Ext Ppb Applicability#Md
12.7556
Fda Maximum Daily Dose (Fdamdd)
0.260
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2943
Admet Ext Ppb Applicability#Mdpvalue
0.01249
Molecular Fractional Polar Surface Area
0.417
Admet Ext Hepatotoxic Applicability#Md
12.6018
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000151
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.267