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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10875
- Core Entity Id
- 15251
- Source Entity Count
- 1
- Preferred Name
- Anisocoumarin,h
- Name En
- Pubchem Id
- 14376449
- Smiles Canonical
- CC(C)=C[C@@H](O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1
- Molecular Formula
- C19H22O4
- Molecular Weight
- 314.3810
- Inchikey
- VNADFOGBKXRWGC-RIYZIHGNSA-N
- Inchi
- InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3/b14-8+
- Isomeric Smiles
- CC(=CC(C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)C
- Cas Id
- Ob Score
- 20.5930
- Mol Logp
- 3.8353
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6500
- Polar Surface Area
- 55.7600
- Molecular Volume
- 272.6800
- Alogp
- 4.0730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anisocoumarin H
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Anisocoumarin h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anisocoumarin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anisocoumarin,H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
anisocoumarin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
anisocoumarin,h
Role
preferred
Source
TCMBank
Preferred
Yes
Name
羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
宽叶羌活 Notopterygium forbesii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rhizoma et Radix Notopterygii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
123237-86-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
123237-86-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7-((2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000064
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000064
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL408980
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL408980
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601347902
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601347902
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2270P13
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2270P13
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000088
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000088
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000863598
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000863598
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Anisocoumarin H羌活宽叶羌活 Notopterygium forbesiiRhizoma et Radix Notopterygii123237-86-57-((2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy)chromen-2-one7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-oneACon1_000064CHEMBL408980DTXSID601347902HMS2270P13MEGxp0_000088MLS0008635981.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016187HBIN016188
Npass
NPC224774
Tcmid
32659
Tcmsp
MOL011965
Sym Map
SMIT12792SMIT22355
Pub Chem
14376449
Tcmbank
TCMBANKIN027459TCMBANKIN048639
Etcm Ingredient
anisocoumarin Hanisocoumarin,h
Itcmdb Generated
ITX-INGREDIENT-2A9F7C60FD44ITX-INGREDIENT-3951E88B798AITX-INGREDIENT-65C24D947F6A
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.14291
Jx
1.84124
Jy
1.91872
Bic
0.83624
Cic
0.38064
Phi
6.04462
Sic
0.91585
Log D
4.073
Sc 0
23
Sc 1
24
Sc 2
32
Type
Other ingredients
Alog P
4.073
Chi 0
16.8196
Chi 1
10.9355
Chi 2
10.124
In Ch I
InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3/b14-8+
Mol Wt
314.3810000000001
Pmi X
50.9555
Energy
19.97
Sc 3 C
7
Sc 3 P
36
Smiles
c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([H])c1OC([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[C@]([H])(O[H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.81173
Chi 3 P
6.97163
Chi V 0
13.705
Chi V 1
7.59282
Chi V 2
5.83103
C Count
19
Kappa 1
19.3264
Kappa 2
9.4746
Kappa 3
6.79012
Mol Log P
3.835300000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
92.522
Chi 3 Ch
0
Dipole X
-13.5339
Dipole Y
-7.92988
Dipole Z
-1.06615
Iac Mean
1.34033
In Ch Ikey
VNADFOGBKXRWGC-RIYZIHGNSA-N
Is Chiral
0
Ob Score
20.59320.59349220.59349222
Suppress
0
Tcm Name
羌活
Admet Bbb
0.219
Chi V 3 C
0.85662
Chi V 3 P
3.33318
Es Sum D O
11.231
Es Sum T N
0
E Adj Equ
289.877
E Adj Mag
384
Hba Count
3
Hbd Count
1
Iac Total
60.3153
Jurs Rasa
0.76878
Jurs Rncg
0.2167
Jurs Rncs
6.59433
Jurs Rpcg
0.46169
Jurs Rpcs
4.34898
Jurs Rpsa
0.23121
Jurs Sasa
555.129
Jurs Tasa
426.777
Jurs Tpsa
128.352
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
93.2706
Shadow Xz
63.347
Shadow Yz
19.6746
Shadow Nu
4.35492
Tcm Name2
宽叶羌活 Notopterygium forbesii
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/羌活/宽叶羌活 Notopterygium forbesii/structure/anisocoumarin H.mol2
Chi V 3 Ch
0
Dipole Mag
15.7221
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
9.85
Es Sum Ss O
10.78
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3455
Kappa 2 Am
8.01511
Kappa 3 Am
5.5998
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.393
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.003
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.892
Es Sum Dss C
1.778
Es Sum S Ch3
5.886
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-390.891
Jurs Dpsa 3
56.7206
Jurs Fnsa 1
0.85207
Jurs Fnsa 2
-1.52827
Jurs Fnsa 3
-0.09164
Jurs Fpsa 1
0.14792
Jurs Fpsa 2
0.09306
Jurs Fpsa 3
0.01054
Jurs Pnsa 1
473.01
Jurs Pnsa 2
-848.381
Jurs Pnsa 3
-50.868
Jurs Ppsa 1
82.1189
Jurs Ppsa 3
5.8526
Jurs Wnsa 1
262.581
Jurs Wnsa 2
-470.96
Jurs Wnsa 3
-28.2383
Jurs Wpsa 1
45.5866
Jurs Wpsa 3
3.24894
Num Pi Bonds
0
Tcm Name En
Rhizoma et Radix Notopterygii
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.983
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.467
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
4.073
Admet Ext Ppb
0.304422
Drug Likeness
0.65
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
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
22
Num Ring Bonds
11
Organic Count
23
Rad Of Gyration
4.20213
Shadow Xyfrac
0.73422
Shadow Xzfrac
0.68523
Shadow Yzfrac
0.67447
Strain Energy
20.28
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
314.152
Molecular Sasa
544.577
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.0648
Shadow Ylength
6.33116
Shadow Zlength
4.60738
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC(=CC(C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)C
Molecular Savol
477.241
Molecule Weight
314.41
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.32714
Admet Solubility
-4.262
Canonical Smiles
CC(=CC(CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)O)C
Herb Alias Names
123237-86-57-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one7-((2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy)chromen-2-oneMLS000863598CHEMBL408980MEGxp0_000088ACon1_000064DTXSID601347902HMS2270P13
Minimized Energy
-0.31
Molecular Weight
314.150
Molecular Volume
272.68
Molecular Weight
314.376314.41
Num Macro Chains
0
Molecular Formula
C19H22O4C19H22O4+
Molecular Formula
C19H22O4
Molecular Formula
C19H22O4
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.741
Admet Ext Hepatotoxic
-4.07113
Admet Unknown Alog P98
0
Molecular Surface Area
342.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.167
Admet Ext Ppb Applicability#Md
13.1653
Fda Maximum Daily Dose (Fdamdd)
0.9030.916
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7822
Admet Ext Ppb Applicability#Mdpvalue
0.003139
Molecular Fractional Polar Surface Area
0.162
Admet Ext Hepatotoxic Applicability#Md
13.3684
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000508
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.3770.650