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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9593
- Core Entity Id
- 13830
- Source Entity Count
- 1
- Preferred Name
- Acronycidine
- Name En
- Pubchem Id
- 95708
- Smiles Canonical
- COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC
- Molecular Formula
- C15H15NO5
- Molecular Weight
- 289.2870
- Inchikey
- XTCGYRFLVLFRGW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3
- Isomeric Smiles
- COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.0154
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7350
- Polar Surface Area
- 62.9500
- Molecular Volume
- 226.7200
- Alogp
- 2.4530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acronycidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acronycidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acronycidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acronycidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,5,7,8-Tetramethoxyfuro(2,3-b)quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5,7,8-tetramethoxyfuro[2,3-b]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8-Trimethoxydictamnine
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8-Trimethoxydictamnine
Role
alias
Source
itcmdb_public
Preferred
No
Name
521-43-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
521-43-7
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0302664
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0302664
Role
alias
Source
HERB_v2
Preferred
No
Name
C15H15NO5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C15H15NO5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2436
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2436
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furo(2,3-b)quinoline, 4,5,7,8-tetramethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(2,3-b)quinoline, 4,5,7,8-tetramethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
包瑞山油柑;樗叶花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAO RUI SHAN YOU GAN;Sarcomelicope megistophylla
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bauer Acronychia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,5,7,8-Tetramethoxyfuro(2,3-b)quinoline4,5,7,8-tetramethoxyfuro[2,3-b]quinoline5,7,8-Trimethoxydictamnine521-43-7BRN 0302664C15H15NO5CHEBI:2436Furo(2,3-b)quinoline, 4,5,7,8-tetramethoxy-包瑞山油柑;樗叶花椒BAO RUI SHAN YOU GAN;Sarcomelicope megistophyllaBauer Acronychia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014612
Npass
NPC237161
Tcmid
569
Pub Chem
95708
Tcmbank
TCMBANKIN002308TCMBANKIN050653
Etcm Ingredient
Acronycidine
Itcmdb Generated
ITX-INGREDIENT-DC6921CD4FACITX-INGREDIENT-36EC530E9770
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43993
Jx
2.42759
Jy
2.60366
Bic
0.69765
Cic
0.95238
Phi
3.60459
Sic
0.78317
Log D
2.484
Sc 0
21
Sc 1
23
Sc 2
33
Alog P
2.453
Chi 0
14.9828
Chi 1
10.2442
Chi 2
8.5483
In Ch I
InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3
Mol Wt
289.287
Pmi X
166.895
Energy
64.12
Sc 3 C
8
Sc 3 P
50
Smiles
COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC
Zagreb
112
Chi 3 C
1.15544
Chi 3 P
8.12833
Chi V 0
12.2205
Chi V 1
6.28588
Chi V 2
4.32242
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
2.592
Mol Log P
3.015400000000002
Sc 3 Ch
0
Alog P Mr
74.499
Chi 3 Ch
0
Dipole X
0.67426
Dipole Y
-0.9236
Dipole Z
0.00012
Iac Mean
1.59169
In Ch Ikey
XTCGYRFLVLFRGW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
包瑞山油柑;樗叶花椒
Admet Bbb
-0.381
Chi V 3 C
0.45612
Chi V 3 P
3.36215
Es Sum D O
0
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
6
Hbd Count
0
Iac Total
57.3009
Jurs Rasa
0.82498
Jurs Rncg
0.18048
Jurs Rncs
1.3537
Jurs Rpcg
0.1709
Jurs Rpcs
1.48599
Jurs Rpsa
0.17501
Jurs Sasa
449.685
Jurs Tasa
370.984
Jurs Tpsa
78.701
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
81.3794
Shadow Xz
35.0426
Shadow Yz
28.369
Shadow Nu
3.67203
Tcm Name2
BAO RUI SHAN YOU GAN;Sarcomelicope megistophylla
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/168.mol2
Reference
658, 4172
Chi V 3 Ch
0
Dipole Mag
1.14352
Es Sum Aa N
4.502
Es Sum Aa O
5.386
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
21.76
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9687
Kappa 2 Am
5.41899
Kappa 3 Am
2.00277
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.114
Es Sum Aa Nh
0
Es Sum Aaa C
2.516
Es Sum Aas C
2.253
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
Es Sum S Ch3
6.298
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
246.393
Jurs Dpsa 3
43.2491
Jurs Fnsa 1
0.22603
Jurs Fnsa 2
-0.43632
Jurs Fnsa 3
-0.05537
Jurs Fpsa 1
0.77396
Jurs Fpsa 2
0.82407
Jurs Fpsa 3
0.0408
Jurs Pnsa 1
101.646
Jurs Pnsa 2
-196.204
Jurs Pnsa 3
-24.8979
Jurs Ppsa 1
348.039
Jurs Ppsa 3
18.3512
Jurs Wnsa 1
45.7087
Jurs Wnsa 2
-88.2303
Jurs Wnsa 3
-11.1962
Jurs Wpsa 1
156.508
Jurs Wpsa 3
8.25226
Num Pi Bonds
0
Tcm Name En
Bauer Acronychia
Admet Psa 2 D
59.535
Es Count Aa N
1
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
6
Num H Donors
0
Admet Alog P98
2.313
Admet Ext Ppb
-0.118379
Drug Likeness
0.735
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
4
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
0
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
15
Num Ring Bonds
15
Organic Count
21
Rad Of Gyration
3.0142
Shadow Xyfrac
0.63431
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.81196
Strain Energy
37.29
Es Count Ss Ch2
0
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
289.095
Molecular Sasa
478.344
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4859
Shadow Ylength
10.2753
Shadow Zlength
3.40026
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC
Molecular Savol
422.105
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.76504
Admet Solubility
-3.985
Canonical Smiles
COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC
Herb Alias Names
521-43-74,5,7,8-tetramethoxyfuro[2,3-b]quinoline5,7,8-TrimethoxydictamnineFuro(2,3-b)quinoline, 4,5,7,8-tetramethoxy-BRN 03026644,5,7,8-Tetramethoxyfuro(2,3-b)quinolineCHEBI:24364,5,7,8-tetramethoxy-furo[2,3-b]quinolineC15H15NO5
Minimized Energy
26.83
Molecular Weight
289.100
Molecular Volume
226.72
Molecular Weight
289.28 g/mol
Num Macro Chains
0
Molecular Formula
C15H15NO5
Molecular Formula
C15H15NO5
Molecular Formula
C15H15NO5
Num Rotatable Bonds
4
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
71.7386
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.671
Admet Ext Hepatotoxic
1.23193
Admet Unknown Alog P98
0
Molecular Surface Area
305.08
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
6
Molecular Polar Surface Area
62.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
10.9856
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
26.0569
Admet Ext Ppb Applicability#Mdpvalue
0.494288
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
10.9793
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006619
Quantitative Estimate Of Drug Likeness（Qed）
0.735