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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17774
- Core Entity Id
- 22928
- Source Entity Count
- 1
- Preferred Name
- (e)-4'-demethyl-6-methyleucomin
- Name En
- Pubchem Id
- 44557156
- Smiles Canonical
- Cc1c(O)cc2c(c1O)C(=O)/C(=C/c1ccc(O)cc1)CO2
- Molecular Formula
- C17H14O5
- Molecular Weight
- 298.2940
- Inchikey
- QQNUVAQAOFSXSN-IZZDOVSWSA-N
- Inchi
- InChI=1S/C17H14O5/c1-9-13(19)7-14-15(16(9)20)17(21)11(8-22-14)6-10-2-4-12(18)5-3-10/h2-7,18-20H,8H2,1H3/b11-6+
- Isomeric Smiles
- CC1=C(C2=C(C=C1O)OC/C(=C\C3=CC=C(C=C3)O)/C2=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.7705
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7050
- Polar Surface Area
- 86.9900
- Molecular Volume
- 223.6300
- Alogp
- 3.1590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-4'-Demethyl-6-Methyleucomin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-4'-Demethyl-6-Methyleucomin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-4'-demethyl-6-methyleucomin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-4'-demethyl-6-methyleucomin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-4'-demethyl-6-methyleucomin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-4'-demethyl-6-methyleucomin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
知母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Anemarrhena asphodeloides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL1078177
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1078177
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL775103
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL775103
Role
alias
Source
HERB_v2
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
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
知母Anemarrhena asphodeloidesCHEMBL1078177SCHEMBL7751032.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024710
Npass
NPC3188
Tcmid
40156
Sym Map
SMIT19972
Pub Chem
44557156
Tcmbank
TCMBANKIN037485
Etcm Ingredient
(E)-4'-demethyl-6-methyleucomin
Itcmdb Generated
ITX-INGREDIENT-C314140000CFITX-INGREDIENT-C4DC19093AD9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.55034
Jx
1.98411
Jy
2.06266
Bic
0.71006
Cic
0.90909
Phi
3.63712
Sic
0.79614
Log D
3.126
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
3.159
Chi 0
15.853
Chi 1
10.4692
Chi 2
9.82679
In Ch I
InChI=1S/C17H14O5/c1-9-13(19)7-14-15(16(9)20)17(21)11(8-22-14)6-10-2-4-12(18)5-3-10/h2-7,18-20H,8H2,1H3/b11-6+
Mol Wt
298.294
Pmi X
82.4617
Energy
39.98
Sc 3 C
9
Sc 3 P
47
Smiles
c1(O[H])c([H])c(OC([H])([H])\C(=C([H])/c2c([H])c([H])c(O[H])c([H])c2[H])\C3=O)c3c(O[H])c1C([H])([H])[H]
Zagreb
118
37 Flag
37
Chi 3 C
1.75029
Chi 3 P
8.58335
Chi V 0
11.8293
Chi V 1
6.69736
Chi V 2
5.12134
C Count
17
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.44047
Mol Log P
2.770520000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
81.334
Chi 3 Ch
0
Dipole X
-0.11012
Dipole Y
-3.90822
Dipole Z
0.00419
Iac Mean
1.4366
In Ch Ikey
QQNUVAQAOFSXSN-IZZDOVSWSA-N
Is Chiral
0
Suppress
0
Tcm Name
知母
Admet Bbb
-0.581
Chi V 3 C
0.69073
Chi V 3 P
3.6263
Es Sum D O
12.533
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
2
Hbd Count
3
Iac Total
51.7178
Jurs Rasa
0.62
Jurs Rncg
0.182
Jurs Rncs
9.51635
Jurs Rpcg
0.26817
Jurs Rpcs
2.00791
Jurs Rpsa
0.37999
Jurs Sasa
473.701
Jurs Tasa
293.696
Jurs Tpsa
180.006
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
84.5242
Shadow Xz
45.7858
Shadow Yz
19.6624
Shadow Nu
4.73593
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/知母/structure/(E)-4'-demethyl-6-methyleucomin.mol2
Chi V 3 Ch
0
Dipole Mag
3.90976
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
29.042
Es Sum Ss O
5.46
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6199
Kappa 2 Am
5.47312
Kappa 3 Am
2.61511
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.724
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.971
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.645
Es Sum Dss C
0.049
Es Sum S Ch3
1.523
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-322.506
Jurs Dpsa 3
76.1154
Jurs Fnsa 1
0.84041
Jurs Fnsa 2
-1.66662
Jurs Fnsa 3
-0.14709
Jurs Fpsa 1
0.15958
Jurs Fpsa 2
0.11674
Jurs Fpsa 3
0.01359
Jurs Pnsa 1
398.104
Jurs Pnsa 2
-789.477
Jurs Pnsa 3
-69.6745
Jurs Ppsa 1
75.5977
Jurs Ppsa 3
6.44099
Jurs Wnsa 1
188.582
Jurs Wnsa 2
-373.977
Jurs Wnsa 3
-33.0049
Jurs Wpsa 1
35.8107
Jurs Wpsa 3
3.0511
Num Pi Bonds
0
Tcm Name En
Anemarrhena asphodeloides
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
88.677
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.05
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
5
Num H Donors
3
Admet Alog P98
3.159
Admet Ext Ppb
-1.3382
Drug Likeness
0.705
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.19679
Shadow Xyfrac
0.7087
Shadow Xzfrac
0.8347
Shadow Yzfrac
0.78078
Strain Energy
33.73
Es Count Ss Ch2
1
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
298.084
Molecular Sasa
477.687
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1176
Shadow Ylength
7.39966
Shadow Zlength
3.40326
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C2=C(C=C1O)OC/C(=C\C3=CC=C(C=C3)O)/C2=O)O
Molecular Savol
425.186
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.51629
Admet Solubility
-3.693
Canonical Smiles
CC1=C(C2=C(C=C1O)OCC(=CC3=CC=C(C=C3)O)C2=O)O
Herb Alias Names
SCHEMBL775103CHEMBL1078177
Minimized Energy
6.25
Molecular Weight
298.080
Molecular Volume
223.63
Molecular Weight
298.29
Num Macro Chains
0
Molecular Formula
C17H14O5
Molecular Formula
C17H14O5
Molecular Formula
C17H14O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.882
Admet Ext Hepatotoxic
-0.907689
Admet Unknown Alog P98
0
Molecular Surface Area
287.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.326
Admet Ext Ppb Applicability#Md
13.4007
Fda Maximum Daily Dose (Fdamdd)
0.915
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0637
Admet Ext Ppb Applicability#Mdpvalue
0.0013
Molecular Fractional Polar Surface Area
0.302
Admet Ext Hepatotoxic Applicability#Md
12.1802
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002568
Admet Ext Hepatotoxic Applicability#Mdpvalue
7.6e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.705