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
- 8395
- Core Entity Id
- 12502
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxy-4-methoxy-phenanthrene-2-o-beta-d-glucoside
- Name En
- Pubchem Id
- 162931424
- Smiles Canonical
- COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2ccc3cc(O)ccc3c12
- Molecular Formula
- C21H22O8
- Molecular Weight
- 402.3950
- Inchikey
- WMZBYVNQADXHMK-QNDFHXLGSA-N
- Inchi
- InChI=1S/C21H22O8/c1-27-15-8-13(28-21-20(26)19(25)18(24)16(9-22)29-21)7-11-3-2-10-6-12(23)4-5-14(10)17(11)15/h2-8,16,18-26H,9H2,1H3/t16-,18-,19+,20-,21-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.2160
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 128.8400
- Molecular Volume
- 308.6900
- Alogp
- 1.2160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-hydroxy-4-methoxy-phenanthrene-2-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxy-4-methoxy-phenanthrene-2-o-beta-d-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-hydroxy-4-methoxy-phenanthrene-2-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxy-4-methoxy-phenanthrene-2-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
山慈菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cremastra appendiculata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Asarum sagittarioides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山慈菇Cremastra appendiculataAsarum sagittarioides2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013238
Tcmid
35369
Tcmbank
TCMBANKIN020685
Etcm Ingredient
7-hydroxy-4-methoxy-phenanthrene-2-o-beta-d-glucoside
Itcmdb Generated
ITX-INGREDIENT-5BDBAFD43A9EITX-INGREDIENT-72B590C30527
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.09023
Jx
1.66487
Jy
1.75417
Bic
0.76856
Cic
0.76774
Phi
5.51693
Sic
0.84196
Log D
1.216
Sc 0
29
Sc 1
32
Sc 2
47
Alog P
1.216
Chi 0
20.7064
Chi 1
13.9223
Chi 2
12.7399
Pmi X
185.757
Energy
43.5
Sc 3 C
12
Sc 3 P
66
Smiles
c1([H])c(c([H])c([H])c(c([H])c(O[H])c([H])c2[H])c23)c3c(OC([H])([H])[H])c([H])c1O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H]
Zagreb
158
37 Flag
37
Chi 3 C
2.15067
Chi 3 P
11.503
Chi V 0
15.5961
Chi V 1
9.13303
Chi V 2
7.00977
C Count
21
Kappa 1
22.2031
Kappa 2
9.24038
Kappa 3
4.34527
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
101.241
Chi 3 Ch
0
Dipole X
-4.06286
Dipole Y
-4.91531
Dipole Z
0.00188
Iac Mean
1.46955
Is Chiral
0
Tcm Name
山慈菇
Chi V 3 C
0.91281
Chi V 3 P
5.17372
Es Sum D O
0
Es Sum T N
0
E Adj Equ
453.058
E Adj Mag
616.131
Hba Count
3
Hbd Count
5
Iac Total
74.9475
Jurs Rasa
0.5854
Jurs Rncg
0.12335
Jurs Rncs
3.70063
Jurs Rpcg
0.18538
Jurs Rpcs
1.388
Jurs Rpsa
0.41459
Jurs Sasa
556.156
Jurs Tasa
325.577
Jurs Tpsa
230.579
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
108.172
Shadow Xz
58.027
Shadow Yz
32.4461
Shadow Nu
3.77882
Tcm Name2
Cremastra appendiculata
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山慈菇/Cremastra appendiculata/Structure/7-hydroxy-4-methoxy-phenanthrene-2-O-beta-D-glucoside.mol2
Chi V 3 Ch
0
Dipole Mag
6.37706
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
49.072
Es Sum Ss O
16.656
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.1458
Kappa 2 Am
7.94167
Kappa 3 Am
3.61003
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.106
Es Sum Aa Nh
0
Es Sum Aaa C
3.35
Es Sum Aas C
0.994
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
1.519
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-273.57
Jurs Dpsa 3
104.489
Jurs Fnsa 1
0.74594
Jurs Fnsa 2
-2.37993
Jurs Fnsa 3
-0.16745
Jurs Fpsa 1
0.25405
Jurs Fpsa 2
0.26322
Jurs Fpsa 3
0.02043
Jurs Pnsa 1
414.863
Jurs Pnsa 2
-1323.61
Jurs Pnsa 3
-93.1251
Jurs Ppsa 1
141.293
Jurs Ppsa 3
11.3639
Jurs Wnsa 1
230.728
Jurs Wnsa 2
-736.134
Jurs Wnsa 3
-51.7921
Jurs Wpsa 1
78.5808
Jurs Wpsa 3
6.32008
Num Pi Bonds
0
Tcm Name En
Asarum sagittarioides
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
-0.538
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.829
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
1.216
Admet Ext Ppb
-14.3145
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
4
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
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
22
Organic Count
29
Rad Of Gyration
4.21526
Shadow Xyfrac
0.66247
Shadow Xzfrac
0.72111
Shadow Yzfrac
0.75088
Strain Energy
44.66
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
402.131
Molecular Sasa
578.618
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.4378
Shadow Ylength
9.36385
Shadow Zlength
4.61459
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
509.605
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.85175
Admet Solubility
-3.015
Minimized Energy
-1.16
Molecular Weight
402.130
Molecular Volume
308.69
Molecular Weight
402.395
Num Macro Chains
0
Molecular Formula
C21H22O8
Molecular Formula
C21H22O8
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
29
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
212.251
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.792
Admet Ext Hepatotoxic
0.143343
Admet Unknown Alog P98
0
Molecular Surface Area
378.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
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
0.366
Admet Ext Ppb Applicability#Md
13.4067
Fda Maximum Daily Dose (Fdamdd)
0.046
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5401
Admet Ext Ppb Applicability#Mdpvalue
0.00127
Molecular Fractional Polar Surface Area
0.34
Admet Ext Hepatotoxic Applicability#Md
13.1277
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.407