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: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31680
- Core Entity Id
- 38401
- Source Entity Count
- 1
- Preferred Name
- Rehmaglutin a
- Name En
- Pubchem Id
- 5320903
- Smiles Canonical
- C1COC2C3C1C(C(C3(CO2)O)O)O
- Molecular Formula
- C9H14O5
- Molecular Weight
- 202.2060
- Inchikey
- QMQZZRSFTSGWJA-FJYMVOSHSA-N
- Inchi
- InChI=1S/C9H14O5/c10-6-4-1-2-13-8-5(4)9(12,3-14-8)7(6)11/h4-8,10-12H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1
- Isomeric Smiles
- C1CO[C@H]2[C@H]3[C@@H]1[C@@H]([C@H]([C@]3(CO2)O)O)O
- Cas Id
- Ob Score
- 29.6975
- Mol Logp
- -1.5381
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4440
- Polar Surface Area
- 79.1500
- Molecular Volume
- 154.6900
- Alogp
- -1.6350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rehmaglutin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rehmaglutin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rehmaglutin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rehmaglutin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rehmaglutin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,4S,5R,6S,7R,11S)-2,10-dioxatricyclo(5.3.1.04,11)undecane-4,5,6-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,5R,6S,7R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
103744-82-7
Role
alias
Source
TCMBank
Preferred
No
Name
103744-82-7
Role
alias
Source
HERB_v2
Preferred
No
Name
103744-82-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50429449
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50429449
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50429449
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2332356
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2332356
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2332356
Role
alias
Source
itcmdb_public
Preferred
No
Name
rehmaglutin a
Role
alias
Source
TCMBank
Preferred
No
Name
干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4S,5R,6S,7R,11S)-2,10-dioxatricyclo(5.3.1.04,11)undecane-4,5,6-triol(1R,4S,5R,6S,7R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol103744-82-7BDBM50429449CHEMBL2332356干地黄GAN DI HUANGAdhesive Rehmannia Dried Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042012
Npass
NPC248427
Tcmid
18574
Tcmsp
MOL003731
Sym Map
SMIT05761SMIT17423
Tcm Id
1350
Pub Chem
5320903
Tcmbank
TCMBANKIN042120TCMBANKIN054227
Etcm Ingredient
Rehmaglutin A
Itcmdb Generated
ITX-INGREDIENT-50C948D9963BITX-INGREDIENT-9AB4232E0B19
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32486
Jx
1.90457
Jy
2.03269
Bic
0.83121
Cic
0.48249
Phi
1.73217
Sic
0.87327
Log D
-1.635
Sc 0
14
Sc 1
16
Sc 2
26
Alog P
-1.635
Chi 0
9.92228
Chi 1
6.64368
Chi 2
6.5729
In Ch I
InChI=1S/C9H14O5/c10-6-4-1-2-13-8-5(4)9(12,3-14-8)7(6)11/h4-8,10-12H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1
Mol Wt
202.206
Pmi X
77.0902
Energy
72.44
Sc 3 C
9
Sc 3 P
40
Smiles
C1COC2C3C1C(C(C3(CO2)O)O)O
Zagreb
84
37 Flag
37
Chi 3 C
1.45085
Chi 3 P
6.40102
Chi V 0
7.6662
Chi V 1
4.96124
Chi V 2
4.45515
C Count
9
Kappa 1
9.24218
Kappa 2
2.76923
Kappa 3
0.99
Mol Log P
-1.5381
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
44.684
Chi 3 Ch
0
Dipole X
0.48124
Dipole Y
-0.83302
Dipole Z
-0.57244
Iac Mean
1.47014
In Ch Ikey
QMQZZRSFTSGWJA-FJYMVOSHSA-N
Is Chiral
0
Ob Score
29.69750729.6975074529.698
Suppress
1
Tcm Name
干地黄
Chi V 3 C
0.82342
Chi V 3 P
3.81816
Es Sum D O
0
Es Sum T N
0
E Adj Equ
186.402
E Adj Mag
296.423
Hba Count
2
Hbd Count
2
Iac Total
41.164
Jurs Rasa
0.49125
Jurs Rncg
0.20675
Jurs Rncs
8.06381
Jurs Rpcg
0.24496
Jurs Rpcs
1.59748
Jurs Rpsa
0.50874
Jurs Sasa
311.704
Jurs Tasa
153.128
Jurs Tpsa
158.576
Num Atoms
14
Num Bonds
16
Num Rings
3
Shadow Xy
43.0708
Shadow Xz
31.0334
Shadow Yz
31.0432
Shadow Nu
1.23946
Tcm Name2
GAN DI HUANG
V Adj Equ
125.845
V Adj Mag
160
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/地黄/3D/Rehmaglutin A.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
1.11946
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
29.658
Es Sum Ss O
10.609
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.057
Kappa 2 Am
2.67753
Kappa 3 Am
0.94933
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
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
-44.5759
Jurs Dpsa 3
69.3181
Jurs Fnsa 1
0.5715
Jurs Fnsa 2
-1.07787
Jurs Fnsa 3
-0.19208
Jurs Fpsa 1
0.42849
Jurs Fpsa 2
0.2858
Jurs Fpsa 3
0.0303
Jurs Pnsa 1
178.14
Jurs Pnsa 2
-335.975
Jurs Pnsa 3
-59.8712
Jurs Ppsa 1
133.564
Jurs Ppsa 3
9.44684
Jurs Wnsa 1
55.5269
Jurs Wnsa 2
-104.725
Jurs Wnsa 3
-18.6621
Jurs Wpsa 1
41.6324
Jurs Wpsa 3
2.94461
Num Pi Bonds
0
Tcm Name En
Adhesive Rehmannia Dried Root
Admet Psa 2 D
80.306
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.243
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.786
Es Sum Sss Nh
0
Es Sum Ssss C
-1.311
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
-1.634
Admet Ext Ppb
-8.03146
Drug Likeness
0.444
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
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
13
Organic Count
14
Rad Of Gyration
1.72444
Shadow Xyfrac
0.72631
Shadow Xzfrac
0.6289
Shadow Yzfrac
0.64884
Strain Energy
12.41
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
202.084
Molecular Sasa
327.207
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.82056
Shadow Ylength
7.58261
Shadow Zlength
6.30964
Admet Bbb Level
4
Isomeric Smiles
C1CO[C@H]2[C@H]3[C@@H]1[C@@H]([C@H]([C@]3(CO2)O)O)O
Molecular Savol
283.032
Molecule Weight
202.23
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.34587
Admet Solubility
0.788
Canonical Smiles
C1COC2C3C1C(C(C3(CO2)O)O)O
Herb Alias Names
CHEMBL2332356(1R,4S,5R,6S,7R,11S)-2,10-dioxatricyclo(5.3.1.04,11)undecane-4,5,6-triol(1R,4S,5R,6S,7R,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triolBDBM50429449103744-82-7
Minimized Energy
60.03
Molecular Weight
202.080
Molecular Volume
154.69
Molecular Weight
202.2 g/mol
Num Macro Chains
0
Molecular Formula
C9H14O5
Molecular Formula
C9H14O5
Molecular Formula
C9H14O5
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5761.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
135.217
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
0.586
Admet Ext Hepatotoxic
-2.90199
Admet Unknown Alog P98
0
Molecular Surface Area
180.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
79.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.413
Admet Ext Ppb Applicability#Md
17.5117
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9481
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.439
Admet Ext Hepatotoxic Applicability#Md
9.11932
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.024367
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.397754
Quantitative Estimate Of Drug Likeness（Qed）
0.444