Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 9Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25758
- Core Entity Id
- 31825
- Source Entity Count
- 1
- Preferred Name
- Meconine
- Name En
- Pubchem Id
- 68437
- Smiles Canonical
- COC1=C(C2=C(COC2=O)C=C1)OC
- Molecular Formula
- C10H10O4
- Molecular Weight
- 194.1860
- Inchikey
- ORFFGRQMMWVHIB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3
- Isomeric Smiles
- COC1=C(C2=C(COC2=O)C=C1)OC
- Cas Id
- 569-31-3
- Ob Score
- Mol Logp
- 1.3742
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6670
- Polar Surface Area
- 44.7600
- Molecular Volume
- 152.6300
- Alogp
- 1.4060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Meconine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Meconine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Meconine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
meconine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
569-31-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
569-31-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-3H-1-isobenzofuranone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxy-3H-1-isobenzofuranone
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxyphthalide
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxyphthalide
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxy-3H-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxyisobenzofuran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxyisobenzofuran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Meconic lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Meconic lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Meconin
Role
alias
Source
HERB_v2
Preferred
No
Name
Meconin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mekonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mekonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Opianyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Opianyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
鸦片
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA PIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
569-31-36,7-Dimethoxy-3H-1-isobenzofuranone6,7-Dimethoxyphthalide6,7-dimethoxy-3H-2-benzofuran-1-one6,7-dimethoxyisobenzofuran-1(3H)-oneMeconic lactoneMeconinMekoninOpianyl鸦片YA PIANOpium
Cross References
Trusted external identifiers retained for this final record.
Cas
569-31-3
Herb
HBIN034616
Npass
NPC233780
Tcmid
13626
Tcm Id
2787
Pub Chem
68437
Tcmbank
TCMBANKIN035916TCMBANKIN053865
Etcm Ingredient
Meconine
Itcmdb Generated
ITX-INGREDIENT-403584A51CA6ITX-INGREDIENT-1255DA221873
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09306
Jx
2.49608
Jy
2.66737
Bic
0.72813
Cic
0.71428
Phi
2.32778
Sic
0.81239
Log D
1.406
Sc 0
14
Sc 1
15
Sc 2
21
Alog P
1.406
Chi 0
10.1294
Chi 1
6.77438
Chi 2
5.70984
In Ch I
InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3
Mol Wt
194.186
Pmi X
68.0875
Cas Id
569-31-3
Energy
55.33
Sc 3 C
5
Sc 3 P
30
Smiles
COC1=C(C2=C(COC2=O)C=C1)OC
Zagreb
72
Chi 3 C
0.81622
Chi 3 P
5.19811
Chi V 0
7.9948
Chi V 1
4.1859
Chi V 2
2.91132
Kappa 1
10.5155
Kappa 2
4.24489
Kappa 3
1.75999
Mol Log P
1.3742
Sc 3 Ch
0
Alog P Mr
49.066
Chi 3 Ch
0
Dipole X
2.37566
Dipole Y
1.61403
Dipole Z
-0.00059
Iac Mean
1.48335
In Ch Ikey
ORFFGRQMMWVHIB-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鸦片
Admet Bbb
-0.417
Chi V 3 C
0.31618
Chi V 3 P
2.19478
Es Sum D O
11.355
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
4
Hbd Count
0
Iac Total
35.6005
Jurs Rasa
0.72228
Jurs Rncg
0.25724
Jurs Rncs
5.12675
Jurs Rpcg
0.38306
Jurs Rpcs
3.88583
Jurs Rpsa
0.27771
Jurs Sasa
342.085
Jurs Tasa
247.081
Jurs Tpsa
95.0039
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
55.5794
Shadow Xz
27.2376
Shadow Yz
23.6931
Shadow Nu
2.92055
Tcm Name2
YA PIAN
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/5254.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.87209
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
15.091
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.32987
Kappa 2 Am
3.49296
Kappa 3 Am
1.36913
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.57
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.317
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.352
Es Sum S Ch3
3.035
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
39.0432
Jurs Dpsa 3
41.7234
Jurs Fnsa 1
0.44293
Jurs Fnsa 2
-0.59675
Jurs Fnsa 3
-0.08192
Jurs Fpsa 1
0.55706
Jurs Fpsa 2
0.43063
Jurs Fpsa 3
0.04005
Jurs Pnsa 1
151.521
Jurs Pnsa 2
-204.136
Jurs Pnsa 3
-28.0223
Jurs Ppsa 1
190.564
Jurs Ppsa 3
13.7011
Jurs Wnsa 1
51.8331
Jurs Wnsa 2
-69.8319
Jurs Wnsa 3
-9.58602
Jurs Wpsa 1
65.1892
Jurs Wpsa 3
4.68692
Num Pi Bonds
0
Tcm Name En
Opium
Admet Psa 2 D
44.091
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
0.313
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
0
Admet Alog P98
1.406
Admet Ext Ppb
-1.36424
Drug Likeness
0.667
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
0
Es Count Dss C
1
Es Count S Ch3
2
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
10
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
2.14152
Shadow Xyfrac
0.645
Shadow Xzfrac
0.80666
Shadow Yzfrac
0.80303
Strain Energy
25.12
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
194.058
Molecular Sasa
362.191
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.93047
Shadow Ylength
8.67729
Shadow Zlength
3.4002
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(COC2=O)C=C1)OC
Molecular Savol
319.488
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.53014
Admet Solubility
-2.428
Canonical Smiles
COC1=C(C2=C(COC2=O)C=C1)OC
Herb Alias Names
Meconin569-31-36,7-dimethoxyisobenzofuran-1(3H)-oneOpianyl6,7-Dimethoxy-3H-1-isobenzofuranone6,7-DimethoxyphthalideMeconic lactoneMekonin6,7-dimethoxy-3H-2-benzofuran-1-one
Minimized Energy
30.21
Molecular Weight
194.060
Molecular Volume
152.63
Molecular Weight
194.18
Num Macro Chains
0
Molecular Formula
C10H10O4
Molecular Formula
C10H10O4
Molecular Formula
C10H10O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.616
Admet Ext Hepatotoxic
-6.36454
Admet Unknown Alog P98
0
Molecular Surface Area
199.53
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.17
Admet Ext Ppb Applicability#Md
9.97391
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5152
Admet Ext Ppb Applicability#Mdpvalue
0.910573
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
10.1395
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000007
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.065965
Quantitative Estimate Of Drug Likeness（Qed）
0.667