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Herb: 4Ingredient: 1Target: 5Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9594
- Core Entity Id
- 13831
- Source Entity Count
- 1
- Preferred Name
- Acronycine
- Name En
- Pubchem Id
- 345512
- Smiles Canonical
- CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C
- Molecular Formula
- C20H19NO3
- Molecular Weight
- 321.3760
- Inchikey
- SMPZPKRDRQOOHT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
- Isomeric Smiles
- CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8845
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6390
- Polar Surface Area
- 38.7700
- Molecular Volume
- 266.5100
- Alogp
- 3.9310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acronycine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acronycine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acronycine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acronycine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
acronycine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7008-42-6
Role
alias
Source
HERB_v2
Preferred
No
Name
7008-42-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acromycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acromycine
Role
alias
Source
HERB_v2
Preferred
No
Name
Acronina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acronina
Role
alias
Source
HERB_v2
Preferred
No
Name
Acronine
Role
alias
Source
HERB_v2
Preferred
No
Name
Acronine
Role
alias
Source
TCMBank
Preferred
No
Name
Acronine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acronine [USAN:INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acronine [USAN:INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Acroninum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acroninum
Role
alias
Source
HERB_v2
Preferred
No
Name
Acroninum [INN-Latin]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acroninum [INN-Latin]
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound 42339
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound 42339
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI-C01536
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI-C01536
Role
alias
Source
itcmdb_public
Preferred
No
Name
九里香;沙塘木;包瑞山油柑;单叶油柑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG;SHA TANG MU;BAO RUI SHAN YOU GAN;DAN YE YOU GAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange;Pedunculate Acronychia;Bauer Acronychia;Singleleaf Acronychia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7008-42-6AcromycineAcroninaAcronineAcronine [USAN:INN]AcroninumAcroninum [INN-Latin]Compound 42339NCI-C01536九里香;沙塘木;包瑞山油柑;单叶油柑JIU LI XIANG;SHA TANG MU;BAO RUI SHAN YOU GAN;DAN YE YOU GANCommon Jasminorange;Pedunculate Acronychia;Bauer Acronychia;Singleleaf Acronychia*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014613
Npass
NPC234933
Tcmid
570
Sym Map
SMIT22187
Tcm Id
1388113882138831388418978189797174
Pub Chem
345512
Tcmbank
TCMBANKIN025368TCMBANKIN053658
Etcm Ingredient
Acronycine
Itcmdb Generated
ITX-INGREDIENT-2D8FEFFA7B23ITX-INGREDIENT-7F4CDE7637CAITX-INGREDIENT-069805FBEE64
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08496
Jx
1.97683
Jy
2.05578
Bic
0.7964
Cic
0.5
Phi
3.16942
Sic
0.89094
Log D
3.931
Sc 0
24
Sc 1
27
Sc 2
42
Type
Other ingredients
Alog P
3.931
Chi 0
17.0601
Chi 1
11.4267
Chi 2
11.2201
In Ch I
InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3
Mol Wt
321.376
Pmi X
175.417
Energy
49.7
Sc 3 C
13
Sc 3 P
60
Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C
Zagreb
138
Chi 3 C
2.55581
Chi 3 P
9.62755
Chi V 0
14.2134
Chi V 1
7.93455
Chi V 2
6.65838
Kappa 1
17.4156
Kappa 2
6.31065
Kappa 3
2.82333
Mol Log P
3.884500000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
94.813
Chi 3 Ch
0
Dipole X
-0.7125
Dipole Y
-0.69203
Dipole Z
0.0181
Iac Mean
1.42849
In Ch Ikey
SMPZPKRDRQOOHT-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香;沙塘木;包瑞山油柑;单叶油柑
Admet Bbb
0.452
Chi V 3 C
1.33647
Chi V 3 P
4.58276
Es Sum D O
13.074
Es Sum T N
0
E Adj Equ
375.786
E Adj Mag
536.955
Hba Count
3
Hbd Count
0
Iac Total
61.4253
Jurs Rasa
0.89719
Jurs Rncg
0.21727
Jurs Rncs
2.0486
Jurs Rpcg
0.27507
Jurs Rpcs
2.05958
Jurs Rpsa
0.1028
Jurs Sasa
490.218
Jurs Tasa
439.819
Jurs Tpsa
50.3985
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
86.3687
Shadow Xz
48.2231
Shadow Yz
36.583
Shadow Nu
2.37638
Tcm Name2
JIU LI XIANG;SHA TANG MU;BAO RUI SHAN YOU GAN;DAN YE YOU GAN
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/169.mol2
Reference
1, 6, 11
Chi V 3 Ch
0
Dipole Mag
0.99341
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
11.623
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1185
Kappa 2 Am
5.03134
Kappa 3 Am
2.14585
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.449
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.189
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.051
Es Sum Dss C
-0.017
Es Sum S Ch3
7.557
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.041
Jurs Dpsa 1
-235.649
Jurs Dpsa 3
34.1677
Jurs Fnsa 1
0.74035
Jurs Fnsa 2
-1.18722
Jurs Fnsa 3
-0.05659
Jurs Fpsa 1
0.25964
Jurs Fpsa 2
0.18729
Jurs Fpsa 3
0.01311
Jurs Pnsa 1
362.933
Jurs Pnsa 2
-581.994
Jurs Pnsa 3
-27.738
Jurs Ppsa 1
127.284
Jurs Ppsa 3
6.42969
Jurs Wnsa 1
177.916
Jurs Wnsa 2
-285.304
Jurs Wnsa 3
-13.5977
Jurs Wpsa 1
62.397
Jurs Wpsa 3
3.15195
Num Pi Bonds
0
Tcm Name En
Common Jasminorange;Pedunculate Acronychia;Bauer Acronychia;Singleleaf Acronychia*
Admet Psa 2 D
38.513
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
2
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
-0.388
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
3.931
Admet Ext Ppb
7.89519
Drug Likeness
0.639
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
2
Es Count Dss C
1
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
21
Organic Count
24
Rad Of Gyration
3.32965
Shadow Xyfrac
0.58921
Shadow Xzfrac
0.5938
Shadow Yzfrac
0.59308
Strain Energy
33.81
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
321.136
Molecular Sasa
507.566
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8919
Shadow Ylength
10.5516
Shadow Zlength
5.84583
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C
Molecular Savol
447.996
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.73824
Admet Solubility
-5.782
Canonical Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C
Herb Alias Names
Acronine7008-42-6Compound 42339AcromycineNCI-C01536AcroninaAcroninumAcronine [USAN:INN]Acroninum [INN-Latin]
Minimized Energy
15.89
Molecular Weight
321.140
Molecular Volume
266.51
Molecular Weight
321.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H19NO3
Molecular Formula
C20H19NO3
Molecular Formula
C20H19NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.532
Admet Ext Hepatotoxic
-2.25009
Admet Unknown Alog P98
0
Molecular Surface Area
331.84
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
4
Molecular Polar Surface Area
38.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.099
Admet Ext Ppb Applicability#Md
11.9722
Fda Maximum Daily Dose (Fdamdd)
0.894
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5759
Admet Ext Ppb Applicability#Mdpvalue
0.100681
Molecular Fractional Polar Surface Area
0.116
Admet Ext Hepatotoxic Applicability#Md
12.3937
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00003
Quantitative Estimate Of Drug Likeness（Qed）
0.639