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: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13761
- Core Entity Id
- 18466
- Source Entity Count
- 1
- Preferred Name
- Cardiospermin
- Name En
- Pubchem Id
- 179647
- Smiles Canonical
- C=C(CO)C(C#N)OC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C11H17NO7
- Molecular Weight
- 275.2570
- Inchikey
- MQTLCYHUTVTHFO-MPVQUNCYSA-N
- Inchi
- InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8-,9+,10-,11-/m1/s1
- Isomeric Smiles
- C=C(CO)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- 54525-10-9
- Ob Score
- 10.4580
- Mol Logp
- -2.7564
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3400
- Polar Surface Area
- 143.4000
- Molecular Volume
- 217.8000
- Alogp
- -2.2670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cardiospermin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cardiospermin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cardiospermin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cardiospermin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cardiospermin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-but-3-enenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-3-enenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-(hydroxymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]but-3-enenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-methylol-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-but-3-enenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-(Hexopyranosyloxy)-3-(hydroxymethyl)but-3-enenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Hexopyranosyloxy)-3-(hydroxymethyl)but-3-enenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Butenenitrile, 2-(beta-D-glucopyranosyloxy)-3-(hydroxymethyl)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Butenenitrile, 2-(beta-D-glucopyranosyloxy)-3-(hydroxymethyl)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
54525-10-9
Role
alias
Source
TCMBank
Preferred
No
Name
54525-10-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
54525-10-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L45NH
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L45NH
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O44L0
Role
alias
Source
TCMBank
Preferred
No
Name
C08328
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08328
Role
alias
Source
HERB_v2
Preferred
No
Name
C08328
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3413
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3413
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40969743
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40969743
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106062
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106062
Role
alias
Source
itcmdb_public
Preferred
No
Name
cardiospermin
Role
alias
Source
TCMBank
Preferred
No
Name
大花倒地铃; 毛倒地铃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA HUA DAO DI LING; MAO DAO DI LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BigfIower Heartseed*; Hairy Heartseed*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-but-3-enenitrile(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-but-3-enenitrile(2S)-3-(hydroxymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]but-3-enenitrile(2S)-3-methylol-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-but-3-enenitrile2-(Hexopyranosyloxy)-3-(hydroxymethyl)but-3-enenitrile3-Butenenitrile, 2-(beta-D-glucopyranosyloxy)-3-(hydroxymethyl)-, (S)-54525-10-9AC1L45NHAC1O44L0C08328CHEBI:3413DTXSID40969743Q27106062大花倒地铃; 毛倒地铃DA HUA DAO DI LING; MAO DAO DI LINGBigfIower Heartseed*; Hairy Heartseed*
Cross References
Trusted external identifiers retained for this final record.
Cas
54525-10-9
Herb
HBIN019732
Tcmid
3190
Tcmsp
MOL011055
Sym Map
SMIT12010SMIT14580
Pub Chem
179647
Tcmbank
TCMBANKIN017157TCMBANKIN055346
Etcm Ingredient
Cardiospermin
Itcmdb Generated
ITX-INGREDIENT-7844595081B3ITX-INGREDIENT-1D0626B477C3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43162
Jx
2.59377
Jy
2.81783
Bic
0.76952
Cic
0.8163
Phi
5.83541
Sic
0.80783
Log D
-2.267
Sc 0
19
Sc 1
19
Sc 2
26
Alog P
-2.267
Chi 0
14.577
Chi 1
8.95512
Chi 2
7.53102
In Ch I
InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8-,9+,10-,11-/m1/s1
Mol Wt
275.257
Pmi X
139.017
Cas Id
54525-10-9
Energy
13.8
Sc 3 C
7
Sc 3 P
34
Smiles
C=C(CO)C(C#N)OC1C(C(C(C(O1)CO)O)O)O
Zagreb
90
Chi 3 C
1.31305
Chi 3 P
6.85426
Chi V 0
10.0852
Chi V 1
5.5995
Chi V 2
4.15886
Kappa 1
17.0526
Kappa 2
7.69526
Kappa 3
3.98615
Mol Log P
-2.756419999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
60.703
Chi 3 Ch
0
Dipole X
-0.65023
Dipole Y
0.96863
Dipole Z
0.30982
Iac Mean
1.63681
In Ch Ikey
MQTLCYHUTVTHFO-MPVQUNCYSA-N
Is Chiral
0
Ob Score
10.45810.4582736210.458274
Suppress
1
Tcm Name
大花倒地铃; 毛倒地铃
Chi V 3 C
0.61324
Chi V 3 P
2.80979
Es Sum D O
0
Es Sum T N
8.84
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
2
Hbd Count
5
Iac Total
58.9252
Jurs Rasa
0.49238
Jurs Rncg
0.13515
Jurs Rncs
5.4451
Jurs Rpcg
0.17649
Jurs Rpcs
1.53459
Jurs Rpsa
0.50761
Jurs Sasa
449.597
Jurs Tasa
221.375
Jurs Tpsa
228.221
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
78.0028
Shadow Xz
41.6952
Shadow Yz
29.9537
Shadow Nu
3.17068
Tcm Name2
DA HUA DAO DI LING; MAO DAO DI LING
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/1190.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.20707
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
46.584
Es Sum Ss O
10.132
Es Sum T Ch
0
Es Sum Ts C
1.699
Kappa 1 Am
16.0057
Kappa 2 Am
6.92707
Kappa 3 Am
3.48932
Num Hdonors
5
Num Chains
7
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
1
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
3.412
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.055
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-188.748
Jurs Dpsa 3
112.972
Jurs Fnsa 1
0.7099
Jurs Fnsa 2
-2.06689
Jurs Fnsa 3
-0.22185
Jurs Fpsa 1
0.29009
Jurs Fpsa 2
0.30954
Jurs Fpsa 3
0.02943
Jurs Pnsa 1
319.173
Jurs Pnsa 2
-929.264
Jurs Pnsa 3
-99.7395
Jurs Ppsa 1
130.424
Jurs Ppsa 3
13.2322
Jurs Wnsa 1
143.499
Jurs Wnsa 2
-417.794
Jurs Wnsa 3
-44.8426
Jurs Wpsa 1
58.6383
Jurs Wpsa 3
5.94915
Num Pi Bonds
0
Tcm Name En
BigfIower Heartseed*; Hairy Heartseed*
Admet Psa 2 D
144.872
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
2
Es Count T Ch
0
Es Count Ts C
1
Es Sum Ss Ch2
-1.085
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.474
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
-2.267
Admet Ext Ppb
-19.7254
Drug Likeness
0.34
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
17
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
2.6615
Shadow Xyfrac
0.61598
Shadow Xzfrac
0.74423
Shadow Yzfrac
0.75
Strain Energy
0.02
Es Count Ss Ch2
2
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
275.101
Molecular Sasa
435.395
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.328
Shadow Ylength
9.50117
Shadow Zlength
4.2035
Admet Bbb Level
4
Isomeric Smiles
C=C(CO)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular Savol
381.457
Molecule Weight
275.29
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.39569
Admet Solubility
1.294
Canonical Smiles
C=C(CO)C(C#N)OC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
54525-10-9(2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrileC08328AC1L45NHCHEBI:3413DTXSID40969743Q271060622-(Hexopyranosyloxy)-3-(hydroxymethyl)but-3-enenitrile3-Butenenitrile, 2-(beta-D-glucopyranosyloxy)-3-(hydroxymethyl)-, (S)-
Minimized Energy
13.78
Molecular Weight
275.100
Molecular Volume
217.8
Molecular Weight
275.26
Molecule Formula
C11H17NO7
Num Macro Chains
0
Molecular Formula
C11H17NO7
Molecular Formula
C11H17NO7
Molecular Formula
C11H17NO7
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
12010.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
246.657
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.521
Admet Ext Hepatotoxic
-8.75402
Admet Unknown Alog P98
0
Molecular Surface Area
284.2
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
8
Molecular Polar Surface Area
143.4
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.566
Admet Ext Ppb Applicability#Md
11.5748
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.761
Admet Ext Ppb Applicability#Mdpvalue
0.218976
Molecular Fractional Polar Surface Area
0.504
Admet Ext Hepatotoxic Applicability#Md
10.8678
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004901
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009357
Quantitative Estimate Of Drug Likeness（Qed）
0.340