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: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51289
- Core Entity Id
- 94300
- Source Entity Count
- 1
- Preferred Name
- Cyclomorusin
- Name En
- Pubchem Id
- 5481969
- Smiles Canonical
- CC(=CC1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C(C2=O)C(=CC5=C4C=CC(O5)(C)C)O)C
- Molecular Formula
- C25H22O6
- Molecular Weight
- 418.4390
- Inchikey
- GDQXJMLXEYSICD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.6310
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 85.2200
- Molecular Volume
- 327.2200
- Alogp
- 4.6310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclomorusin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclomorusin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cyclomorusin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
肥厚面包果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI HOU MIAN BAO GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fleshy Artocarpus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
肥厚面包果FEI HOU MIAN BAO GUOFleshy Artocarpus*
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN038107
Etcm Ingredient
cyclomorusin
Itcmdb Generated
ITX-INGREDIENT-22082EBA0AF9ITX-INGREDIENT-323BB5A62B73
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.13129
Jx
1.69607
Jy
1.76984
Bic
0.75225
Cic
0.82289
Phi
4.41
Sic
0.83389
Log D
3.631
Sc 0
31
Sc 1
35
Sc 2
55
Type
Other ingredients
Alog P
4.631
Chi 0
22.0766
Chi 1
14.6427
Chi 2
15.0886
Pmi X
353.868
Energy
54.19
Sc 3 C
17
Sc 3 P
76
Zagreb
180
37 Flag
37
Chi 3 C
3.59873
Chi 3 P
11.981
Chi V 0
17.6462
Chi V 1
10.0444
Chi V 2
8.68739
C Count
25
Kappa 1
22.7755
Kappa 2
8.34049
Kappa 3
4.07202
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
117.873
Chi 3 Ch
0
Dipole X
-3.19874
Dipole Y
2.35647
Dipole Z
-0.63071
Iac Mean
1.3937
Is Chiral
0
Suppress
0
Tcm Name
肥厚面包果
Chi V 3 C
1.77425
Chi V 3 P
5.4389
Es Sum D O
13.632
Es Sum T N
0
E Adj Equ
533.841
E Adj Mag
745.95
Hba Count
4
Hbd Count
2
Iac Total
73.8661
Jurs Rasa
0.78021
Jurs Rncg
0.14736
Jurs Rncs
7.79981
Jurs Rpcg
0.17056
Jurs Rpcs
1.19466
Jurs Rpsa
0.21978
Jurs Sasa
612.314
Jurs Tasa
477.739
Jurs Tpsa
134.576
Num Atoms
31
Num Bonds
35
Num Rings
5
Shadow Xy
110.227
Shadow Xz
57.4082
Shadow Yz
44.4057
Shadow Nu
2.6725
Tcm Name2
FEI HOU MIAN BAO GUO
V Adj Equ
361.756
V Adj Mag
429.05
Mol2 Path
/TCM_database/2007_3d_all/04517.mol2
Reference
6, 1521, 2513, 4682
Chi V 3 Ch
0
Dipole Mag
4.02277
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
20.653
Es Sum Ss O
18.326
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.0562
Kappa 2 Am
6.81636
Kappa 3 Am
3.20363
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.123
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.199
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.544
Es Sum Dss C
1.249
Es Sum S Ch3
7.615
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-456.288
Jurs Dpsa 3
67.5929
Jurs Fnsa 1
0.87259
Jurs Fnsa 2
-2.13663
Jurs Fnsa 3
-0.09847
Jurs Fpsa 1
0.1274
Jurs Fpsa 2
0.149
Jurs Fpsa 3
0.01192
Jurs Pnsa 1
534.301
Jurs Pnsa 2
-1308.29
Jurs Pnsa 3
-60.2925
Jurs Ppsa 1
78.013
Jurs Ppsa 3
7.30035
Jurs Wnsa 1
327.16
Jurs Wnsa 2
-801.084
Jurs Wnsa 3
-36.918
Jurs Wpsa 1
47.7685
Jurs Wpsa 3
4.47011
Num Pi Bonds
0
Tcm Name En
Fleshy Artocarpus*
Admet Psa 2 D
85.722
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
2
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
-0.713
Es Sum Sss Nh
0
Es Sum Ssss C
-0.548
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
4.631
Admet Ext Ppb
1.97742
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
4
Es Count S Ch3
4
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
26
Organic Count
31
Rad Of Gyration
3.95105
Shadow Xyfrac
0.58622
Shadow Xzfrac
0.63037
Shadow Yzfrac
0.63114
Strain Energy
39.68
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
418.142
Molecular Sasa
601.571
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6007
Shadow Ylength
12.0526
Shadow Zlength
5.83749
Admet Bbb Level
4
Molecular Savol
532.237
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.15741
Admet Solubility
-6.173
Minimized Energy
14.51
Molecular Weight
418.140
Molecular Volume
327.22
Molecular Weight
418.439
Molecule Formula
C25H22O6
Num Macro Chains
0
Molecular Formula
C25H22O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.02
Admet Ext Hepatotoxic
0.018287
Admet Unknown Alog P98
0
Molecular Surface Area
405.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.22
Admet Ext Ppb Applicability#Md
13.2006
Fda Maximum Daily Dose (Fdamdd)
0.771
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4151
Admet Ext Ppb Applicability#Mdpvalue
0.002761
Molecular Fractional Polar Surface Area
0.21
Admet Ext Hepatotoxic Applicability#Md
12.1994
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009944
Admet Ext Hepatotoxic Applicability#Mdpvalue
7e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.511