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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25648
- Core Entity Id
- 31702
- Source Entity Count
- 1
- Preferred Name
- Marchantin g
- Name En
- Pubchem Id
- 5319275
- Smiles Canonical
- C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
- Molecular Formula
- C28H22O6
- Molecular Weight
- 454.4780
- Inchikey
- CUIZSIJMLPQKRE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H22O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,29,31-32H,7,10,14H2
- Isomeric Smiles
- C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.9120
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2860
- Polar Surface Area
- 96.2200
- Molecular Volume
- 354.3100
- Alogp
- 6.2640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Marchantin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marchantin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
marchantin g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Marchantin G 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Marchantin G 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
地钱罗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI SUO LUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Marchantia Polymorpha Lichen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Marchantin G 1地钱罗DI SUO LUOMarchantia Polymorpha Lichen
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034476
Npass
NPC293995
Tcmid
13548
Pub Chem
5319275
Tcmbank
TCMBANKIN034221TCMBANKIN051370
Itcmdb Generated
ITX-INGREDIENT-24F5552BDF9F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49144
Jx
1.55085
Jy
1.60396
Bic
0.61551
Cic
1.59601
Phi
6.06397
Sic
0.68628
Log D
6.05
Sc 0
34
Sc 1
38
Sc 2
54
Alog P
6.264
Chi 0
23.6561
Chi 1
16.4575
Chi 2
15.2072
In Ch I
InChI=1S/C28H22O6/c29-23-6-2-4-19-10-7-17-8-11-21(12-9-17)33-26-16-20(15-25(31)27(26)32)24(30)14-18-3-1-5-22(13-18)34-28(19)23/h1-6,8-9,11-13,15-16,29,31-32H,7,10,14H2
Mol Wt
454.4780000000001
Pmi X
451.697
Energy
503.56
Sc 3 C
12
Sc 3 P
71
Smiles
C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
Zagreb
184
Chi 3 C
2.35213
Chi 3 P
13.0468
Chi V 0
18.1932
Chi V 1
10.8971
Chi V 2
8.20293
Kappa 1
25.6413
Kappa 2
11.5885
Kappa 3
6.29716
Mol Log P
5.912000000000005
Sc 3 Ch
0
Alog P Mr
127.026
Chi 3 Ch
0
Dipole X
-1.16243
Dipole Y
1.73493
Dipole Z
0.36678
Iac Mean
1.37479
In Ch Ikey
CUIZSIJMLPQKRE-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
地钱罗
Chi V 3 C
0.9243
Chi V 3 P
5.76981
Es Sum D O
12.984
Es Sum T N
0
E Adj Equ
553.858
E Adj Mag
729.528
Hba Count
3
Hbd Count
3
Iac Total
76.9887
Jurs Rasa
0.71618
Jurs Rncg
0.13479
Jurs Rncs
4.24625
Jurs Rpcg
0.17367
Jurs Rpcs
1.25839
Jurs Rpsa
0.28381
Jurs Sasa
594.217
Jurs Tasa
425.569
Jurs Tpsa
168.648
Num Atoms
34
Num Bonds
38
Num Rings
5
Shadow Xy
126.775
Shadow Xz
51.4332
Shadow Yz
36.4401
Shadow Nu
4.17221
Tcm Name2
DI SUO LUO
V Adj Equ
404.411
V Adj Mag
474.842
Mol2 Path
/TCM_database/2003_3d_all/5203.mol2
Reference
1244
Chi V 3 Ch
0
Dipole Mag
2.12032
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
30.897
Es Sum Ss O
11.842
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.1575
Kappa 2 Am
9.30497
Kappa 3 Am
4.84605
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
22.323
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.331
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.267
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
-444.471
Jurs Dpsa 3
79.2547
Jurs Fnsa 1
0.87399
Jurs Fnsa 2
-2.32231
Jurs Fnsa 3
-0.1215
Jurs Fpsa 1
0.126
Jurs Fpsa 2
0.12111
Jurs Fpsa 3
0.01188
Jurs Pnsa 1
519.344
Jurs Pnsa 2
-1379.95
Jurs Pnsa 3
-72.192
Jurs Ppsa 1
74.8731
Jurs Ppsa 3
7.06264
Jurs Wnsa 1
308.603
Jurs Wnsa 2
-819.991
Jurs Wnsa 3
-42.8978
Jurs Wpsa 1
44.4909
Jurs Wpsa 3
4.19674
Num Pi Bonds
0
Tcm Name En
Marchantia Polymorpha Lichen
Admet Psa 2 D
97.607
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
1.386
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
6.264
Admet Ext Ppb
0.272669
Drug Likeness
0.286
Es Count Aa Ch
13
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
11
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
34
Organic Count
34
Rad Of Gyration
4.04685
Shadow Xyfrac
0.63928
Shadow Xzfrac
0.77619
Shadow Yzfrac
0.76666
Strain Energy
165.42
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
454.142
Molecular Sasa
680.83
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
16.6273
Shadow Ylength
11.9267
Shadow Zlength
3.98523
Admet Bbb Level
4
Isomeric Smiles
C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
Molecular Savol
605.679
Num Atom Classes
32
Num Bridge Bonds
29
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.576276
Admet Solubility
-7.102
Canonical Smiles
C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CC(=O)C4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
Herb Alias Names
Marchantin G 1
Minimized Energy
338.14
Molecular Volume
354.31
Molecular Weight
454.5 g/mol
Num Macro Chains
0
Molecular Formula
C28H22O6
Molecular Formula
C28H22O6
Num Rotatable Bonds
0
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
34
Num Explicit Bonds
38
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
6
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-6.189
Admet Ext Hepatotoxic
0.627236
Admet Unknown Alog P98
0
Molecular Surface Area
426.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.238
Admet Ext Ppb Applicability#Md
12.1975
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9886
Admet Ext Ppb Applicability#Mdpvalue
0.059577
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
10.4596
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000313
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.029902