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Herb: 3Ingredient: 1Target: 5Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27863
- Core Entity Id
- 34155
- Source Entity Count
- 1
- Preferred Name
- Noracronycine
- Name En
- Pubchem Id
- 5320199
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)C
- Molecular Formula
- C19H17NO3
- Molecular Weight
- 307.3490
- Inchikey
- CBXBWBNEFPNSDO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H17NO3/c1-19(2)9-8-12-15(23-19)10-14(21)16-17(12)20(3)13-7-5-4-6-11(13)18(16)22/h4-10,21H,1-3H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5815
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6460
- Polar Surface Area
- 49.7700
- Molecular Volume
- 242.5000
- Alogp
- 3.7050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Noracronycine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Noracronycine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Noracronycine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Noracronycine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
noracronycine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13161-79-0
Role
alias
Source
HERB_v2
Preferred
No
Name
13161-79-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-NORACRONINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-NORACRONINE
Role
alias
Source
HERB_v2
Preferred
No
Name
6-NORACRONYCINE
Role
alias
Source
HERB_v2
Preferred
No
Name
6-NORACRONYCINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
NORACRONYCIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
NORACRONYCIN
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC103005
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC103005
Role
alias
Source
itcmdb_public
Preferred
No
Name
Noracronine
Role
alias
Source
HERB_v2
Preferred
No
Name
Noracronine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-DEMETHYLACRONYCINE
Role
alias
Source
HERB_v2
Preferred
No
Name
O-DEMETHYLACRONYCINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
O4TQA37UF4
Role
alias
Source
HERB_v2
Preferred
No
Name
O4TQA37UF4
Role
alias
Source
itcmdb_public
Preferred
No
Name
九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
13161-79-06-NORACRONINE6-NORACRONYCINE6-hydroxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-oneNORACRONYCINNSC103005NoracronineO-DEMETHYLACRONYCINEO4TQA37UF4九里香JIU LI XIANGCommon Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037284
Npass
NPC15987
Tcmid
15698
Sym Map
SMIT25744
Pub Chem
5320199
Tcmbank
TCMBANKIN007808TCMBANKIN056784
Etcm Ingredient
Noracronycine
Itcmdb Generated
ITX-INGREDIENT-1AE727C9BA70ITX-INGREDIENT-F8F51D7E78D0ITX-INGREDIENT-D586303D86F8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.969
Jx
1.97013
Jy
2.04079
Bic
0.78015
Cic
0.55455
Phi
2.79694
Sic
0.8774
Log D
3.003
Sc 0
23
Sc 1
26
Sc 2
41
Type
Other ingredients
Alog P
3.705
Chi 0
16.353
Chi 1
10.8886
Chi 2
11.029
In Ch I
InChI=1S/C19H17NO3/c1-19(2)9-8-12-15(23-19)10-14(21)16-17(12)20(3)13-7-5-4-6-11(13)18(16)22/h4-10,21H,1-3H3
Mol Wt
307.349
Pmi X
137.731
Energy
49.72
Sc 3 C
13
Sc 3 P
58
Smiles
CC1(C=CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)C
Zagreb
134
Chi 3 C
2.62484
Chi 3 P
9.28494
Chi V 0
13.2524
Chi V 1
7.54579
Chi V 2
6.47524
Kappa 1
16.4674
Kappa 2
5.77156
Kappa 3
2.61593
Mol Log P
3.581500000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
90.044
Chi 3 Ch
0
Dipole X
-0.66672
Dipole Y
-0.21992
Dipole Z
-0.03202
Iac Mean
1.44811
In Ch Ikey
CBXBWBNEFPNSDO-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香
Admet Bbb
0.194
Chi V 3 C
1.3421
Chi V 3 P
4.37821
Es Sum D O
12.835
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
2
Hbd Count
1
Iac Total
57.9247
Jurs Rasa
0.83244
Jurs Rncg
0.22286
Jurs Rncs
8.5487
Jurs Rpcg
0.29378
Jurs Rpcs
2.12869
Jurs Rpsa
0.16755
Jurs Sasa
468.29
Jurs Tasa
389.823
Jurs Tpsa
78.4664
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
80.8584
Shadow Xz
48.4961
Shadow Yz
33.0274
Shadow Nu
2.35675
Tcm Name2
JIU LI XIANG
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/6356.mol2
Reference
11
Chi V 3 Ch
0
Dipole Mag
0.70277
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
10.444
Es Sum Ss O
5.952
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1807
Kappa 2 Am
4.53644
Kappa 3 Am
1.95638
Num Hdonors
1
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
8.961
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.814
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.93
Es Sum Dss C
-0.16
Es Sum S Ch3
5.803
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.941
Jurs Dpsa 1
-365.883
Jurs Dpsa 3
41.7615
Jurs Fnsa 1
0.89065
Jurs Fnsa 2
-1.43866
Jurs Fnsa 3
-0.08086
Jurs Fpsa 1
0.10934
Jurs Fpsa 2
0.07384
Jurs Fpsa 3
0.00832
Jurs Pnsa 1
417.086
Jurs Pnsa 2
-673.707
Jurs Pnsa 3
-37.8626
Jurs Ppsa 1
51.2036
Jurs Ppsa 3
3.89895
Jurs Wnsa 1
195.317
Jurs Wnsa 2
-315.49
Jurs Wnsa 3
-17.7307
Jurs Wpsa 1
23.9781
Jurs Wpsa 3
1.82583
Num Pi Bonds
0
Tcm Name En
Common Jasminorange
Admet Psa 2 D
50.398
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
1
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
-0.442
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.705
Admet Ext Ppb
5.82788
Drug Likeness
0.646
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
3
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
17
Num Ring Bonds
21
Organic Count
23
Rad Of Gyration
3.29205
Shadow Xyfrac
0.61607
Shadow Xzfrac
0.59904
Shadow Yzfrac
0.59305
Strain Energy
33.19
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
307.121
Molecular Sasa
481.016
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8127
Shadow Ylength
9.50197
Shadow Zlength
5.86091
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)C
Molecular Savol
426.31
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.21944
Admet Solubility
-5.109
Canonical Smiles
CC1(C=CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)C
Herb Alias Names
Noracronine13161-79-06-hydroxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-oneO4TQA37UF4NORACRONYCIN6-NORACRONYCINE6-NORACRONINENSC103005O-DEMETHYLACRONYCINE
Minimized Energy
16.53
Molecular Weight
307.120
Molecular Volume
242.5
Molecular Weight
307.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H17NO3
Molecular Formula
C19H17NO3
Molecular Formula
C19H17NO3
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
80.1479
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.908
Admet Ext Hepatotoxic
-0.187103
Admet Unknown Alog P98
0
Molecular Surface Area
307.77
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
49.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
13.2739
Fda Maximum Daily Dose (Fdamdd)
0.914
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.939
Admet Ext Ppb Applicability#Mdpvalue
0.002106
Molecular Fractional Polar Surface Area
0.161
Admet Ext Hepatotoxic Applicability#Md
12.9624
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000002
Quantitative Estimate Of Drug Likeness（Qed）
0.646