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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31204
- Core Entity Id
- 37869
- Source Entity Count
- 1
- Preferred Name
- Qianhucoumarin e
- Name En
- Pubchem Id
- 131676021
- Smiles Canonical
- CC=C(C)C(=O)OC1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
- Molecular Formula
- C19H18O6
- Molecular Weight
- 342.3470
- Inchikey
- PGOMXBOHQUBUMI-HQWZXOHUSA-N
- Inchi
- InChI=1S/C19H18O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,17H,1-4H3/b10-5+/t17-/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@H]1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
- Cas Id
- 156041-02-0
- Ob Score
- Mol Logp
- 3.0247
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4740
- Polar Surface Area
- 78.9000
- Molecular Volume
- 273.3700
- Alogp
- 3.4130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Qianhucoumarin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Qianhucoumarin E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Qianhucoumarin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Qianhucoumarin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
qianhucoumarin e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
156041-02-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
156041-02-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762256
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762256
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0148777
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0148777
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8637
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8637
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(9R)-8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(9R)-8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
白花前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Hogfennel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
156041-02-0AKOS040762256CS-0148777HY-N8637[(9R)-8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate白花前胡BAI HUA QIAN HUWhiteflower Hogfennel
Cross References
Trusted external identifiers retained for this final record.
Cas
156041-02-0
Herb
HBIN041435
Tcmid
18272
Sym Map
SMIT26368
Tcm Id
1437
Pub Chem
131676021
Tcmbank
TCMBANKIN020859TCMBANKIN057052
Etcm Ingredient
Qianhucoumarin E
Itcmdb Generated
ITX-INGREDIENT-59CA6F6E57FAITX-INGREDIENT-6A9D5EB4C067ITX-INGREDIENT-17DF113D30C2
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.02346
Jx
1.97831
Jy
2.09154
Bic
0.78441
Cic
0.62039
Phi
4.28134
Sic
0.8664
Log D
3.413
Sc 0
25
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
3.413
Chi 0
18.353
Chi 1
11.7412
Chi 2
11.5138
In Ch I
InChI=1S/C19H18O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,17H,1-4H3/b10-5+/t17-/m0/s1
Mol Wt
342.3470000000001
Pmi X
218.616
Cas Id
156041-02-0
Energy
26.05
Sc 3 C
13
Sc 3 P
55
Smiles
CC=C(C)C(=O)OC1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
Zagreb
136
Chi 3 C
2.70138
Chi 3 P
9.53218
Chi V 0
14.4136
Chi V 1
7.88343
Chi V 2
6.43827
Kappa 1
19.7531
Kappa 2
7.55264
Kappa 3
3.83999
Mol Log P
3.024700000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
90.853
Chi 3 Ch
0
Dipole X
3.22803
Dipole Y
-0.72192
Dipole Z
-0.21603
Iac Mean
1.44303
In Ch Ikey
PGOMXBOHQUBUMI-HQWZXOHUSA-N
Is Chiral
0
Suppress
0
Tcm Name
白花前胡
Admet Bbb
-0.344
Chi V 3 C
1.33625
Chi V 3 P
4.22037
Es Sum D O
36.777
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
6
Hbd Count
0
Iac Total
62.0503
Jurs Rasa
0.75287
Jurs Rncg
0.16239
Jurs Rncs
2.05324
Jurs Rpcg
0.21425
Jurs Rpcs
2.01816
Jurs Rpsa
0.24712
Jurs Sasa
523.554
Jurs Tasa
394.171
Jurs Tpsa
129.383
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
88.8741
Shadow Xz
52.998
Shadow Yz
40.0802
Shadow Nu
2.33822
Tcm Name2
BAI HUA QIAN HU
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/7183.mol2
Reference
289; 290
Chi V 3 Ch
0
Dipole Mag
3.31482
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
0
Es Sum Ss O
16.503
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4142
Kappa 2 Am
6.14632
Kappa 3 Am
2.99581
Num Hdonors
0
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
3.35
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.135
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.449
Es Sum Dss C
-1.235
Es Sum S Ch3
6.647
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-362.214
Jurs Dpsa 3
52.4237
Jurs Fnsa 1
0.84591
Jurs Fnsa 2
-1.75081
Jurs Fnsa 3
-0.08549
Jurs Fpsa 1
0.15408
Jurs Fpsa 2
0.20889
Jurs Fpsa 3
0.01464
Jurs Pnsa 1
442.884
Jurs Pnsa 2
-916.64
Jurs Pnsa 3
-44.758
Jurs Ppsa 1
80.6697
Jurs Ppsa 3
7.66579
Jurs Wnsa 1
231.874
Jurs Wnsa 2
-479.911
Jurs Wnsa 3
-23.4332
Jurs Wpsa 1
42.2349
Jurs Wpsa 3
4.01345
Num Pi Bonds
0
Tcm Name En
Whiteflower Hogfennel
Admet Psa 2 D
78.692
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
0
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
-1.155
Es Sum Sss Nh
0
Es Sum Ssss C
-1.06
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.413
Admet Ext Ppb
0.143095
Drug Likeness
0.474
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
3.36496
Shadow Xyfrac
0.60888
Shadow Xzfrac
0.61835
Shadow Yzfrac
0.64205
Strain Energy
24.65
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
342.11
Molecular Sasa
520.51
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1564
Shadow Ylength
10.3107
Shadow Zlength
6.05435
Admet Bbb Level
2
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
Molecular Savol
460.777
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.61597
Admet Solubility
-4.978
Canonical Smiles
CC=C(C)C(=O)OC1C(=O)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
Herb Alias Names
156041-02-0[(9R)-8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoateHY-N8637AKOS040762256CS-0148777
Minimized Energy
1.4
Molecular Weight
342.110
Molecular Volume
273.37
Molecular Weight
342.34
Num Macro Chains
0
Molecular Formula
C19H18O6
Molecular Formula
C19H18O6
Molecular Formula
C19H18O6
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
115.261
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.336
Admet Ext Hepatotoxic
-3.05011
Admet Unknown Alog P98
0
Molecular Surface Area
347.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
78.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.221
Admet Ext Ppb Applicability#Md
12.8289
Fda Maximum Daily Dose (Fdamdd)
0.249
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1438
Admet Ext Ppb Applicability#Mdpvalue
0.009897
Molecular Fractional Polar Surface Area
0.227
Admet Ext Hepatotoxic Applicability#Md
13.1092
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002156
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.474