Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35979
- Core Entity Id
- 43181
- Source Entity Count
- 1
- Preferred Name
- Tufulingoside
- Name En
- Pubchem Id
- 9949818
- Smiles Canonical
- C[C@@H]1O[C@H](Oc2coc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C15H16O9
- Molecular Weight
- 340.2840
- Inchikey
- XCVOCJFOQNDTNC-VIVMMSDESA-N
- Inchi
- InChI=1S/C15H16O9/c1-5-11(18)13(20)14(21)15(23-5)24-9-4-22-8-3-6(16)2-7(17)10(8)12(9)19/h2-5,11,13-18,20-21H,1H3/t5-,11-,13-,14-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O
- Cas Id
- Ob Score
- 24.0647
- Mol Logp
- -0.5895
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4830
- Polar Surface Area
- 145.9100
- Molecular Volume
- 248.6700
- Alogp
- -0.6760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tufulingoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tufulingoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tufulingoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tufulingoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tufulingoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
土茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU FU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GIabrous Greenbrier
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
土茯苓TU FU LINGGIabrous Greenbrier
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047338
Npass
NPC44887
Tcmid
22085
Tcmsp
MOL000629
Sym Map
SMIT03184SMIT18107
Pub Chem
9949818
Tcmbank
TCMBANKIN051564
Etcm Ingredient
Tufulingoside
Itcmdb Generated
ITX-INGREDIENT-BCA1221EEE0EITX-INGREDIENT-E408182C8B09
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8035
Jx
1.71766
Jy
1.85346
Bic
0.76773
Cic
0.78145
Phi
4.51063
Sic
0.82956
Log D
-1.306
Sc 0
24
Sc 1
26
Sc 2
39
Alog P
-0.676
Chi 0
17.5935
Chi 1
11.2906
Chi 2
10.874
In Ch I
InChI=1S/C15H16O9/c1-5-11(18)13(20)14(21)15(23-5)24-9-4-22-8-3-6(16)2-7(17)10(8)12(9)19/h2-5,11,13-18,20-21H,1H3/t5-,11-,13-,14-,15+/m0/s1
Mol Wt
340.284
Pmi X
121.486
Energy
25.07
Sc 3 C
11
Sc 3 P
53
Smiles
c1(O[H])c([H])c(OC([H])=C(O[C@]2([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O2)C3=O)c3c(O[H])c1[H]
Zagreb
130
Chi 3 C
2.14099
Chi 3 P
9.51947
Chi V 0
12.4879
Chi V 1
7.13105
Chi V 2
5.56632
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.61836
Mol Log P
-0.5895000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.243
Chi 3 Ch
0
Dipole X
1.41929
Dipole Y
2.7699
Dipole Z
3.42525
Iac Mean
1.54361
In Ch Ikey
XCVOCJFOQNDTNC-VIVMMSDESA-N
Is Chiral
0
Ob Score
24.0646749624.065
Suppress
1
Tcm Name
土茯苓
Chi V 3 C
0.8203
Chi V 3 P
3.86141
Es Sum D O
12.392
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
4
Hbd Count
5
Iac Total
61.7444
Jurs Rasa
0.41979
Jurs Rncg
0.12231
Jurs Rncs
4.77035
Jurs Rpcg
0.1553
Jurs Rpcs
1.16282
Jurs Rpsa
0.5802
Jurs Sasa
502.277
Jurs Tasa
210.852
Jurs Tpsa
291.425
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
85.5077
Shadow Xz
54.8544
Shadow Yz
29.6602
Shadow Nu
2.85676
Tcm Name2
TU FU LING
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/8693.mol2
Reference
499
Chi V 3 Ch
0
Dipole Mag
4.62808
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
48.486
Es Sum Ss O
15.636
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.1434
Kappa 2 Am
6.31469
Kappa 3 Am
3.0255
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.116
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.06
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.932
Es Sum Dss C
-1.124
Es Sum S Ch3
1.465
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-296.014
Jurs Dpsa 3
115.184
Jurs Fnsa 1
0.79467
Jurs Fnsa 2
-2.51819
Jurs Fnsa 3
-0.20575
Jurs Fpsa 1
0.20532
Jurs Fpsa 2
0.2947
Jurs Fpsa 3
0.02357
Jurs Pnsa 1
399.145
Jurs Pnsa 2
-1264.83
Jurs Pnsa 3
-103.343
Jurs Ppsa 1
103.132
Jurs Ppsa 3
11.8411
Jurs Wnsa 1
200.482
Jurs Wnsa 2
-635.293
Jurs Wnsa 3
-51.9069
Jurs Wpsa 1
51.8007
Jurs Wpsa 3
5.94753
Num Pi Bonds
0
Tcm Name En
GIabrous Greenbrier
Admet Psa 2 D
148.168
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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.681
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-0.676
Admet Ext Ppb
-14.4463
Drug Likeness
0.483
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
1
Es Count Dss C
2
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
9
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.77164
Shadow Xyfrac
0.67335
Shadow Xzfrac
0.63652
Shadow Yzfrac
0.66724
Strain Energy
25.3
Es Count Ss Ch2
0
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
340.079
Molecular Sasa
484.122
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6904
Shadow Ylength
8.09331
Shadow Zlength
5.49237
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O
Molecular Savol
427.87
Molecule Weight
340.31
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.43045
Admet Solubility
-1.408
Canonical Smiles
CC1C(C(C(C(O1)OC2=COC3=CC(=CC(=C3C2=O)O)O)O)O)O
Minimized Energy
-0.23
Molecular Weight
340.080
Molecular Volume
248.67
Molecular Weight
340.282
Num Macro Chains
0
Molecular Formula
C15H16O9
Molecular Formula
C15H16O9
Molecular Formula
C15H16O9
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3184.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.178
Admet Ext Hepatotoxic
1.13194
Admet Unknown Alog P98
0
Molecular Surface Area
308.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.493
Admet Ext Ppb Applicability#Md
12.9766
Fda Maximum Daily Dose (Fdamdd)
0.029
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.3504
Admet Ext Ppb Applicability#Mdpvalue
0.006074
Molecular Fractional Polar Surface Area
0.473
Admet Ext Hepatotoxic Applicability#Md
11.2289
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002918
Quantitative Estimate Of Drug Likeness（Qed）
0.483