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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15561
- Core Entity Id
- 20464
- Source Entity Count
- 1
- Preferred Name
- Cuneataside a
- Name En
- Pubchem Id
- 11688229
- Smiles Canonical
- C1C(OC2C(C(C(OC2O1)CO)O)O)C3=CC(=C(C=C3)O)O
- Molecular Formula
- C14H18O8
- Molecular Weight
- 314.2900
- Inchikey
- CTVFMNLFBWRHJH-QQOHENMQSA-N
- Inchi
- InChI=1S/C14H18O8/c15-4-9-11(18)12(19)13-14(22-9)20-5-10(21-13)6-1-2-7(16)8(17)3-6/h1-3,9-19H,4-5H2/t9-,10+,11-,12+,13-,14-/m1/s1
- Isomeric Smiles
- C1[C@H](O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)CO)O)O)C3=CC(=C(C=C3)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0067
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4390
- Polar Surface Area
- 128.8400
- Molecular Volume
- 237.6900
- Alogp
- -0.7500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cuneataside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cuneataside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cuneataside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cuneataside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cuneataside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大血藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA XUE TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sargentgloryvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大血藤DA XUE TENGSargentgloryvine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021913
Npass
NPC220110
Tcmid
43614362
Sym Map
SMIT14820SMIT14821
Pub Chem
11688229
Tcmbank
TCMBANKIN038473
Etcm Ingredient
Cuneataside A
Itcmdb Generated
ITX-INGREDIENT-A8ADEA84BA99ITX-INGREDIENT-ACE39B98F21E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73215
Jx
1.66576
Jy
1.79349
Bic
0.7849
Cic
0.72727
Phi
4.43747
Sic
0.83691
Log D
-0.867
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
-0.75
Chi 0
15.853
Chi 1
10.5072
Chi 2
9.64703
In Ch I
InChI=1S/C14H18O8/c15-4-9-11(18)12(19)13-14(22-9)20-5-10(21-13)6-1-2-7(16)8(17)3-6/h1-3,9-19H,4-5H2/t9-,10+,11-,12+,13-,14-/m1/s1
Mol Wt
314.29
Pmi X
106.495
Energy
16.31
Sc 3 C
9
Sc 3 P
48
Zagreb
118
37 Flag
37
Chi 3 C
1.65905
Chi 3 P
8.7722
Chi V 0
11.5712
Chi V 1
6.92356
Chi V 2
5.3775
C Count
14
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.29861
Mol Log P
-1.0067
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.127
Chi 3 Ch
0
Dipole X
0.8162
Dipole Y
-3.50202
Dipole Z
-0.5527
Iac Mean
1.51288
In Ch Ikey
CTVFMNLFBWRHJH-QQOHENMQSA-N
Is Chiral
0
Suppress
0
Tcm Name
大血藤
Chi V 3 C
0.71113
Chi V 3 P
3.92905
Es Sum D O
0
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
5
Iac Total
60.5155
Jurs Rasa
0.4349
Jurs Rncg
0.1289
Jurs Rncs
6.43639
Jurs Rpcg
0.1661
Jurs Rpcs
1.72509
Jurs Rpsa
0.56509
Jurs Sasa
477.051
Jurs Tasa
207.471
Jurs Tpsa
269.58
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
81.7812
Shadow Xz
48.9755
Shadow Yz
25.0596
Shadow Nu
3.65647
Tcm Name2
DA XUE TENG
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2007_3d_all/04362.mol2
Reference
5337
Chi V 3 Ch
0
Dipole Mag
3.63809
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
47.943
Es Sum Ss O
16.561
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7827
Kappa 2 Am
6.18553
Kappa 3 Am
2.9069
Num Hdonors
5
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.225
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.018
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-220.55
Jurs Dpsa 3
115.984
Jurs Fnsa 1
0.73115
Jurs Fnsa 2
-2.23197
Jurs Fnsa 3
-0.21581
Jurs Fpsa 1
0.26884
Jurs Fpsa 2
0.30213
Jurs Fpsa 3
0.02732
Jurs Pnsa 1
348.8
Jurs Pnsa 2
-1064.76
Jurs Pnsa 3
-102.949
Jurs Ppsa 1
128.25
Jurs Ppsa 3
13.0346
Jurs Wnsa 1
166.395
Jurs Wnsa 2
-507.946
Jurs Wnsa 3
-49.112
Jurs Wpsa 1
61.182
Jurs Wpsa 3
6.21814
Num Pi Bonds
0
Tcm Name En
Sargentgloryvine
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
-0.341
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.909
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
-0.75
Admet Ext Ppb
-20.9215
Drug Likeness
0.439
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
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
18
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
2.93106
Shadow Xyfrac
0.66634
Shadow Xzfrac
0.75058
Shadow Yzfrac
0.74659
Strain Energy
18.34
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
314.1
Molecular Sasa
468.336
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4462
Shadow Ylength
7.9457
Shadow Zlength
4.22434
Admet Bbb Level
4
Isomeric Smiles
C1[C@H](O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O1)CO)O)O)C3=CC(=C(C=C3)O)O
Molecular Savol
409.772
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.55261
Admet Solubility
-0.807
Canonical Smiles
C1C(OC2C(C(C(OC2O1)CO)O)O)C3=CC(=C(C=C3)O)O
Minimized Energy
-2.03
Molecular Weight
314.100
Molecular Volume
237.69
Molecular Weight
314.288
Molecule Formula
C14H18O8
Num Macro Chains
0
Molecular Formula
C14H18O8
Molecular Formula
C14H18O8
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
212.251
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.327
Admet Ext Hepatotoxic
-5.02826
Admet Unknown Alog P98
0
Molecular Surface Area
287.97
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
0.453
Admet Ext Ppb Applicability#Md
10.9483
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.597
Admet Ext Ppb Applicability#Mdpvalue
0.513812
Molecular Fractional Polar Surface Area
0.447
Admet Ext Hepatotoxic Applicability#Md
7.99464
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.887616
Quantitative Estimate Of Drug Likeness（Qed）
0.439