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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33858
- Core Entity Id
- 40831
- Source Entity Count
- 1
- Preferred Name
- Staphylin
- Name En
- Pubchem Id
- 5321494
- Smiles Canonical
- CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C16H18O9
- Molecular Weight
- 354.3110
- Inchikey
- BYYDEEAJCDGLER-YMILTQATSA-N
- Inchi
- InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3/t11-,13-,14+,15-,16-/m1/s1
- Isomeric Smiles
- CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0143
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4670
- Polar Surface Area
- 145.9100
- Molecular Volume
- 262.7300
- Alogp
- -0.5130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Staphylin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Staphylin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
staphylin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
58108-99-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
58108-99-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762465
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762465
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2087913
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2087913
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501346913
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501346913
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20678163
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20678163
Role
alias
Source
HERB_v2
Preferred
No
Name
Undulatoside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undulatoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
Undulatoside A, >=90% (LC/MS-ELSD)
Role
alias
Source
HERB_v2
Preferred
No
Name
Undulatoside A, >=90% (LC/MS-ELSD)
Role
alias
Source
itcmdb_public
Preferred
No
Name
省沽油; 集字木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG GU YOU; JI ZI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BumaIda Biaddernut; Racemose Adina
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one58108-99-9AKOS040762465CHEMBL2087913DTXSID501346913SCHEMBL20678163Undulatoside AUndulatoside A, >=90% (LC/MS-ELSD)省沽油; 集字木SHENG GU YOU; JI ZI MUBumaIda Biaddernut; Racemose Adina
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044709
Npass
NPC191154
Tcmid
20247
Pub Chem
5321494
Tcmbank
TCMBANKIN026922TCMBANKIN054524
Itcmdb Generated
ITX-INGREDIENT-CD6C2C609598
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02346
Jx
1.75523
Jy
1.88596
Bic
0.80469
Cic
0.62039
Phi
5.00102
Sic
0.8664
Log D
-0.53
Sc 0
25
Sc 1
27
Sc 2
40
Alog P
-0.513
Chi 0
18.3006
Chi 1
11.8118
Chi 2
11.1832
In Ch I
InChI=1S/C16H18O9/c1-6-2-8(18)12-9(19)3-7(4-10(12)23-6)24-16-15(22)14(21)13(20)11(5-17)25-16/h2-4,11,13-17,19-22H,5H2,1H3/t11-,13-,14+,15-,16-/m1/s1
Mol Wt
354.311
Pmi X
150.57
Energy
27.69
Sc 3 C
11
Sc 3 P
54
Smiles
CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)O
Zagreb
134
Chi 3 C
2.15266
Chi 3 P
9.59072
Chi V 0
13.195
Chi V 1
7.56166
Chi V 2
5.85196
Kappa 1
19.7531
Kappa 2
7.93499
Kappa 3
3.98353
Mol Log P
-1.014280000000001
Sc 3 Ch
0
Alog P Mr
83.001
Chi 3 Ch
0
Dipole X
1.97706
Dipole Y
8.90066
Dipole Z
-0.12695
Iac Mean
1.52886
In Ch Ikey
BYYDEEAJCDGLER-YMILTQATSA-N
Is Chiral
0
Tcm Name
省沽油;
集字木
Chi V 3 C
0.84077
Chi V 3 P
4.00725
Es Sum D O
11.92
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
4
Hbd Count
5
Iac Total
65.7414
Jurs Rasa
0.48227
Jurs Rncg
0.12343
Jurs Rncs
6.32185
Jurs Rpcg
0.14259
Jurs Rpcs
1.03319
Jurs Rpsa
0.51772
Jurs Sasa
515.324
Jurs Tasa
248.53
Jurs Tpsa
266.794
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
93.1145
Shadow Xz
52.3825
Shadow Yz
30.3069
Shadow Nu
3.59105
Tcm Name2
SHENG GU YOU;
JI ZI MU
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/7902.mol2
Reference
6, 4723
Chi V 3 Ch
0
Dipole Mag
9.11848
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
48.7
Es Sum Ss O
16.025
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1116
Kappa 2 Am
6.90306
Kappa 3 Am
3.36317
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
2.459
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.329
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.236
Es Sum Dss C
-0.086
Es Sum S Ch3
1.572
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-170.908
Jurs Dpsa 3
110.098
Jurs Fnsa 1
0.66582
Jurs Fnsa 2
-2.12285
Jurs Fnsa 3
-0.18891
Jurs Fpsa 1
0.33417
Jurs Fpsa 2
0.4521
Jurs Fpsa 3
0.02473
Jurs Pnsa 1
343.116
Jurs Pnsa 2
-1093.95
Jurs Pnsa 3
-97.3489
Jurs Ppsa 1
172.208
Jurs Ppsa 3
12.7489
Jurs Wnsa 1
176.816
Jurs Wnsa 2
-563.74
Jurs Wnsa 3
-50.1662
Jurs Wpsa 1
88.7431
Jurs Wpsa 3
6.56982
Num Pi Bonds
0
Tcm Name En
BumaIda Biaddernut;
Racemose Adina
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
-0.596
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.239
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
-0.512
Admet Ext Ppb
-18.6316
Drug Likeness
0.467
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
18
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.33251
Shadow Xyfrac
0.66976
Shadow Xzfrac
0.75661
Shadow Yzfrac
0.78282
Strain Energy
26.23
Es Count Ss Ch2
1
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
354.095
Molecular Sasa
508.902
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7676
Shadow Ylength
8.81722
Shadow Zlength
4.3908
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Savol
448.382
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.13757
Admet Solubility
-1.453
Canonical Smiles
CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
Undulatoside A58108-99-95-hydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneUndulatosideACHEMBL2087913SCHEMBL20678163DTXSID501346913AKOS040762465Undulatoside A, >=90% (LC/MS-ELSD)
Minimized Energy
1.46
Molecular Volume
262.73
Molecular Weight
354.31 g/mol
Num Macro Chains
0
Molecular Formula
C16H18O9
Molecular Formula
C16H18O9
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.145
Admet Ext Hepatotoxic
-2.71723
Admet Unknown Alog P98
0
Molecular Surface Area
327.71
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
0.469
Admet Ext Ppb Applicability#Md
13.7421
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.9407
Admet Ext Ppb Applicability#Mdpvalue
0.000324
Molecular Fractional Polar Surface Area
0.445
Admet Ext Hepatotoxic Applicability#Md
13.9439
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0