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Herb: 2Ingredient: 1Target: 5Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27249
- Core Entity Id
- 33473
- Source Entity Count
- 1
- Preferred Name
- N-demethyl-acronycine
- Name En
- Pubchem Id
- 6325047
- Smiles Canonical
- CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3)C
- Molecular Formula
- C19H17NO3
- Molecular Weight
- 307.3490
- Inchikey
- NEYQKEUFRBPEJP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H17NO3/c1-19(2)9-8-12-14(23-19)10-15(22-3)16-17(12)20-13-7-5-4-6-11(13)18(16)21/h4-10H,1-3H3,(H,20,21)
- Isomeric Smiles
- CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8741
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6940
- Polar Surface Area
- 47.5600
- Molecular Volume
- 241.8100
- Alogp
- 3.7250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Demethyl-Acronycine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-Demethyl-acronycine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-demethyl-acronycine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-demethyl-acronycine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-demethyl-acronycine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13255-08-8
Role
alias
Source
HERB_v2
Preferred
No
Name
13255-08-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3-Dimethyl-6-methoxy-3H-pyrano[2,3-c]acridine-7(12H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3-Dimethyl-6-methoxy-3H-pyrano[2,3-c]acridine-7(12H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-3,3-dimethyl-3,12-dihydro-7h-pyrano[2,3-c]acridin-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methoxy-3,3-dimethyl-3,12-dihydro-7h-pyrano[2,3-c]acridin-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454827
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454827
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-desmethylacronycine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-desmethylacronycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEYQKEUFRBPEJP-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEYQKEUFRBPEJP-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
des-N-methylacronycine
Role
alias
Source
itcmdb_public
Preferred
No
Name
des-N-methylacronycine
Role
alias
Source
HERB_v2
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.
13255-08-83,3-Dimethyl-6-methoxy-3H-pyrano[2,3-c]acridine-7(12H)-one6-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one6-methoxy-3,3-dimethyl-3,12-dihydro-7h-pyrano[2,3-c]acridin-7-oneCHEMBL454827N-desmethylacronycineNEYQKEUFRBPEJP-UHFFFAOYSA-Ndes-N-methylacronycine九里香JIU LI XIANGCommon Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036486
Npass
NPC241263
Tcmid
5056
Sym Map
SMIT25606
Pub Chem
6325047
Tcmbank
TCMBANKIN006983TCMBANKIN055663
Etcm Ingredient
N-Demethyl-acronycine
Itcmdb Generated
ITX-INGREDIENT-33DCEB151C1AITX-INGREDIENT-99CF6A4933A4ITX-INGREDIENT-A60FFCCB04D8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88204
Jx
1.92515
Jy
1.99855
Bic
0.76306
Cic
0.64151
Phi
2.94782
Sic
0.85818
Log D
3.725
Sc 0
23
Sc 1
26
Sc 2
40
Type
Other ingredients
Alog P
3.725
Chi 0
16.1899
Chi 1
10.9991
Chi 2
10.7794
In Ch I
InChI=1S/C19H17NO3/c1-19(2)9-8-12-14(23-19)10-15(22-3)16-17(12)20-13-7-5-4-6-11(13)18(16)21/h4-10H,1-3H3,(H,20,21)
Mol Wt
307.349
Pmi X
165.865
Energy
39.46
Sc 3 C
12
Sc 3 P
56
Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3)C
Zagreb
132
Chi 3 C
2.41891
Chi 3 P
9.11851
Chi V 0
13.2662
Chi V 1
7.54013
Chi V 2
6.27919
Kappa 1
16.4674
Kappa 2
6.06374
Kappa 3
2.80612
Mol Log P
3.874100000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
89.917
Chi 3 Ch
0
Dipole X
0.51039
Dipole Y
-0.93915
Dipole Z
0.02889
Iac Mean
1.44811
In Ch Ikey
NEYQKEUFRBPEJP-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
九里香
Admet Bbb
0.238
Chi V 3 C
1.23889
Chi V 3 P
4.1961
Es Sum D O
12.915
Es Sum T N
0
E Adj Equ
354.616
E Adj Mag
505.754
Hba Count
3
Hbd Count
1
Iac Total
57.9247
Jurs Rasa
0.87357
Jurs Rncg
0.2162
Jurs Rncs
2.13125
Jurs Rpcg
0.27723
Jurs Rpcs
2.07573
Jurs Rpsa
0.12642
Jurs Sasa
476.373
Jurs Tasa
416.15
Jurs Tpsa
60.2231
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
80.8716
Shadow Xz
47.6549
Shadow Yz
34.5916
Shadow Nu
2.31338
Tcm Name2
JIU LI XIANG
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/2125.mol2
Reference
11
Chi V 3 Ch
0
Dipole Mag
1.06926
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
11.5
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.1807
Kappa 2 Am
4.78114
Kappa 3 Am
2.10518
Num Hdonors
1
Num Chains
4
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
9.291
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.873
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4
Es Sum Dss C
-0.035
Es Sum S Ch3
5.553
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.368
Es Sum Sss N
0
Jurs Dpsa 1
-217.457
Jurs Dpsa 3
37.4453
Jurs Fnsa 1
0.72824
Jurs Fnsa 2
-1.17354
Jurs Fnsa 3
-0.0651
Jurs Fpsa 1
0.27175
Jurs Fpsa 2
0.19448
Jurs Fpsa 3
0.0135
Jurs Pnsa 1
346.915
Jurs Pnsa 2
-559.04
Jurs Pnsa 3
-31.0107
Jurs Ppsa 1
129.458
Jurs Ppsa 3
6.43462
Jurs Wnsa 1
165.261
Jurs Wnsa 2
-266.312
Jurs Wnsa 3
-14.7726
Jurs Wpsa 1
61.6703
Jurs Wpsa 3
3.06528
Num Pi Bonds
0
Tcm Name En
Common Jasminorange
Admet Psa 2 D
47.971
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
-0.387
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.725
Admet Ext Ppb
7.42361
Drug Likeness
0.694
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
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
21
Organic Count
23
Rad Of Gyration
3.34511
Shadow Xyfrac
0.60029
Shadow Xzfrac
0.6
Shadow Yzfrac
0.594
Strain Energy
34.29
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
307.121
Molecular Sasa
493.161
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5551
Shadow Ylength
9.9387
Shadow Zlength
5.85941
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3)C
Molecular Savol
436.577
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.74865
Admet Solubility
-5.547
Canonical Smiles
CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3)C
Herb Alias Names
6-methoxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one13255-08-83,3-Dimethyl-6-methoxy-3H-pyrano[2,3-c]acridine-7(12H)-oneN-desmethylacronycinedes-N-methylacronycineCHEMBL454827NEYQKEUFRBPEJP-UHFFFAOYSA-N6-methoxy-3,3-dimethyl-3,12-dihydro-7h-pyrano[2,3-c]acridin-7-one
Minimized Energy
5.17
Molecular Weight
307.120
Molecular Volume
241.81
Molecular Weight
307.343
Num Macro Chains
0
Molecular Formula
C19H17NO3
Molecular Formula
C19H17NO3
Molecular Formula
C19H17NO3
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
70.6393
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.743
Admet Ext Hepatotoxic
-3.30162
Admet Unknown Alog P98
0
Molecular Surface Area
305.31
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
47.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.143
Admet Ext Ppb Applicability#Md
12.0949
Fda Maximum Daily Dose (Fdamdd)
0.810
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.832
Admet Ext Ppb Applicability#Mdpvalue
0.076238
Molecular Fractional Polar Surface Area
0.155
Admet Ext Hepatotoxic Applicability#Md
12.3526
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000036
Quantitative Estimate Of Drug Likeness（Qed）
0.694