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Herb: 3Ingredient: 1Target: 9Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26575
- Core Entity Id
- 32727
- Source Entity Count
- 1
- Preferred Name
- Monachosorin a
- Name En
- Pubchem Id
- 5319870
- Smiles Canonical
- CC1=CC2=C(C(=C1CCO)C)C(=O)C(=CC3=C(C(=C4C(=C3)CCC4=O)C)CCO)C2
- Molecular Formula
- C26H28O4
- Molecular Weight
- 404.5060
- Inchikey
- LOBSTWNCPNNOKH-NDENLUEZSA-N
- Inchi
- InChI=1S/C26H28O4/c1-14-10-19-13-20(26(30)25(19)15(2)21(14)6-8-27)12-18-11-17-4-5-23(29)24(17)16(3)22(18)7-9-28/h10-12,27-28H,4-9,13H2,1-3H3/b20-12-
- Isomeric Smiles
- CC1=CC2=C(C(=C1CCO)C)C(=O)/C(=C\C3=C(C(=C4C(=C3)CCC4=O)C)CCO)/C2
- Cas Id
- 100217-75-2
- Ob Score
- 37.2990
- Mol Logp
- 3.6328
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7470
- Polar Surface Area
- 74.5900
- Molecular Volume
- 336.8200
- Alogp
- 4.7630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Monachosorin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Monachosorin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Monachosorin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Monachosorin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Monachosorin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-keto-7-methyl-indan-5-yl]methylene]-5,7-dimethyl-indan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-5-indanyl]methylene]-5,7-dimethyl-1-indanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-indan-5-yl]methylene]-5,7-dimethyl-indan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
100217-75-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
100217-75-2
Role
alias
Source
HERB_v2
Preferred
No
Name
MonachosorinA
Role
alias
Source
HERB_v2
Preferred
No
Name
MonachosorinA
Role
alias
Source
itcmdb_public
Preferred
No
Name
monachosorin a
Role
alias
Source
TCMBank
Preferred
No
Name
尾叶稀子蕨;稀子蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI YE XI ZI JUE;XI ZI JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tail-leaf Monachosorum;Henry’s Monachosorum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-1-keto-7-methyl-indan-5-yl]methylene]-5,7-dimethyl-indan-1-one(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-2,3-dihydroinden-5-yl]methylidene]-5,7-dimethyl-3H-inden-1-one(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-5-indanyl]methylene]-5,7-dimethyl-1-indanone(2Z)-6-(2-hydroxyethyl)-2-[[6-(2-hydroxyethyl)-7-methyl-1-oxo-indan-5-yl]methylene]-5,7-dimethyl-indan-1-one100217-75-2MonachosorinA尾叶稀子蕨;稀子蕨WEI YE XI ZI JUE;XI ZI JUETail-leaf Monachosorum;Henry’s Monachosorum
Cross References
Trusted external identifiers retained for this final record.
Cas
100217-75-2
Herb
HBIN035654
Npass
NPC141411
Tcmid
14903
Tcmsp
MOL012375
Sym Map
SMIT13134
Pub Chem
5319870
Tcmbank
TCMBANKIN029839TCMBANKIN053601
Etcm Ingredient
Monachosorin A
Itcmdb Generated
ITX-INGREDIENT-F6DB7C8A9447ITX-INGREDIENT-6BB96E0AE68E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.94839
Jx
1.79155
Jy
1.82056
Bic
0.73222
Cic
0.95849
Phi
5.47529
Sic
0.80466
Log D
4.763
Sc 0
30
Sc 1
33
Sc 2
49
Type
Other ingredients
Alog P
4.763
Chi 0
21.5766
Chi 1
14.3666
Chi 2
13.1522
In Ch I
InChI=1S/C26H28O4/c1-14-10-19-13-20(26(30)25(19)15(2)21(14)6-8-27)12-18-11-17-4-5-23(29)24(17)16(3)22(18)7-9-28/h10-12,27-28H,4-9,13H2,1-3H3/b20-12-
Mol Wt
404.5060000000003
Pmi X
294.151
Cas Id
100217-75-2
Energy
96.66
Sc 3 C
13
Sc 3 P
71
Smiles
CC1=CC2=C(C(=C1CCO)C)C(=O)C(=CC3=C(C(=C4C(=C3)CCC4=O)C)CCO)C2
Zagreb
164
Chi 3 C
2.2098
Chi 3 P
11.7256
Chi V 0
17.8927
Chi V 1
10.6441
Chi V 2
8.48048
Kappa 1
23.168
Kappa 2
9.46938
Kappa 3
4.19916
Mol Log P
3.632760000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
121.804
Chi 3 Ch
0
Dipole X
4.56543
Dipole Y
-2.37862
Dipole Z
0.00208
Iac Mean
1.29216
In Ch Ikey
LOBSTWNCPNNOKH-NDENLUEZSA-N
Is Chiral
0
Ob Score
37.29937.29924137.29924148
Suppress
0
Tcm Name
尾叶稀子蕨;稀子蕨
Admet Bbb
0.112
Chi V 3 C
1.20883
Chi V 3 P
6.69569
Es Sum D O
25.599
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
2
Hbd Count
2
Iac Total
74.9455
Jurs Rasa
0.74064
Jurs Rncg
0.20261
Jurs Rncs
11.2021
Jurs Rpcg
0.36295
Jurs Rpcs
2.71755
Jurs Rpsa
0.25935
Jurs Sasa
623.83
Jurs Tasa
462.04
Jurs Tpsa
161.791
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
121.763
Shadow Xz
48.6369
Shadow Yz
32.3683
Shadow Nu
4.96383
Tcm Name2
WEI YE XI ZI JUE;XI ZI JUE
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/5965.mol2
Reference
1505
Chi V 3 Ch
0
Dipole Mag
5.14791
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
18.984
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7022
Kappa 2 Am
7.93434
Kappa 3 Am
3.37687
Num Hdonors
2
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.115
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
9.642
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.962
Es Sum Dss C
0.967
Es Sum S Ch3
5.957
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-305.982
Jurs Dpsa 3
75.356
Jurs Fnsa 1
0.74524
Jurs Fnsa 2
-1.45657
Jurs Fnsa 3
-0.1109
Jurs Fpsa 1
0.25475
Jurs Fpsa 2
0.13296
Jurs Fpsa 3
0.0099
Jurs Pnsa 1
464.906
Jurs Pnsa 2
-908.649
Jurs Pnsa 3
-69.1787
Jurs Ppsa 1
158.924
Jurs Ppsa 3
6.17736
Jurs Wnsa 1
290.023
Jurs Wnsa 2
-566.843
Jurs Wnsa 3
-43.1557
Jurs Wpsa 1
99.1418
Jurs Wpsa 3
3.85362
Num Pi Bonds
0
Tcm Name En
Tail-leaf Monachosorum;Henry’s Monachosorum
Admet Psa 2 D
76.232
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.937
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
4
Num H Donors
2
Admet Alog P98
4.764
Admet Ext Ppb
6.84315
Drug Likeness
0.747
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
3
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
4
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
20
Organic Count
30
Rad Of Gyration
3.57157
Shadow Xyfrac
0.61655
Shadow Xzfrac
0.8379
Shadow Yzfrac
0.81355
Strain Energy
58.2
Es Count Ss Ch2
7
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
404.199
Molecular Sasa
639.73
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.9744
Shadow Ylength
11.6347
Shadow Zlength
3.4196
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C(=C1CCO)C)C(=O)/C(=C\C3=C(C(=C4C(=C3)CCC4=O)C)CCO)/C2
Molecular Savol
560.089
Molecule Weight
404.54
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.76287
Admet Solubility
-5.273
Canonical Smiles
CC1=CC2=C(C(=C1CCO)C)C(=O)C(=CC3=C(C(=C4C(=C3)CCC4=O)C)CCO)C2
Herb Alias Names
100217-75-2MonachosorinA
Minimized Energy
38.46
Molecular Weight
404.200
Molecular Volume
336.82
Molecular Weight
404.5
Num Macro Chains
0
Molecular Formula
C26H28O4
Molecular Formula
C26H28O4
Molecular Formula
C26H28O4
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-6.771
Admet Ext Hepatotoxic
-1.43435
Admet Unknown Alog P98
0
Molecular Surface Area
421.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.22
Admet Ext Ppb Applicability#Md
12.3555
Fda Maximum Daily Dose (Fdamdd)
0.944
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.7757
Admet Ext Ppb Applicability#Mdpvalue
0.039762
Molecular Fractional Polar Surface Area
0.176
Admet Ext Hepatotoxic Applicability#Md
12.0468
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000133
Quantitative Estimate Of Drug Likeness（Qed）
0.747