Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Reference: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28801
- Core Entity Id
- 35199
- Source Entity Count
- 1
- Preferred Name
- Oxoglaucine
- Name En
- Pubchem Id
- 97662
- Smiles Canonical
- COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3ccnc(c13)C2=O
- Molecular Formula
- C20H17NO5
- Molecular Weight
- 351.3580
- Inchikey
- ZYKCETVKVRJFGD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3
- Isomeric Smiles
- COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)OC)OC
- Cas Id
- 5574-24-3
- Ob Score
- 26.6090
- Mol Logp
- 3.4806
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5610
- Polar Surface Area
- 66.8800
- Molecular Volume
- 269.2500
- Alogp
- 3.0430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxoglaucine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxoglaucine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxoglaucine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxoglaucine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxoglaucine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
北美鹅掌楸;尖裂海罂粟;紫番荔枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI E ZHANG QIU;JIAN LIE HAI YING SU;ZI FAN LI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Poplar ;Acutelobed Hornpoppy;Soncoya
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,9,10-Tetramethoxy-7H-dibenzo[de,g]quinolin-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,9,10-Tetramethoxy-7H-dibenzo[de,g]quinolin-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5574-24-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5574-24-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Dibenzo[de,g]quinolin-7-one, 1,2,9,10-tetramethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Dibenzo[de,g]quinolin-7-one, 1,2,9,10-tetramethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
ATHEROLINE, O-METHYL
Role
alias
Source
itcmdb_public
Preferred
No
Name
ATHEROLINE, O-METHYL
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20204285
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20204285
Role
alias
Source
itcmdb_public
Preferred
No
Name
Liriodendron base
Role
alias
Source
itcmdb_public
Preferred
No
Name
Liriodendron base
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574946
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000574946
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylatheroline
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylatheroline
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Dibenzo(de,g)quinolin-7-one, 1,2,9,10-tetramethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017383-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142561-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC141543
Role
alias
Source
TCMBank
Preferred
No
Name
Noraporphin-7-one, 4,5,6,6a-tetradehydro-1,2,9,10-tetramethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156317
Role
alias
Source
TCMBank
Preferred
No
Name
ST057704
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00333
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01726300
Role
alias
Source
TCMBank
Preferred
No
Name
oxoglaucine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
北美鹅掌楸;尖裂海罂粟;紫番荔枝BEI MEI E ZHANG QIU;JIAN LIE HAI YING SU;ZI FAN LI ZHIYellow Poplar ;Acutelobed Hornpoppy;Soncoya1,2,9,10-Tetramethoxy-7H-dibenzo[de,g]quinolin-7-one4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-one5574-24-37H-Dibenzo[de,g]quinolin-7-one, 1,2,9,10-tetramethoxy-ATHEROLINE, O-METHYLDTXSID20204285Liriodendron baseMLS000574946O-Methylatheroline7H-Dibenzo(de,g)quinolin-7-one, 1,2,9,10-tetramethoxy-NCGC00017383-01NCGC00142561-01NSC141543Noraporphin-7-one, 4,5,6,6a-tetradehydro-1,2,9,10-tetramethoxy-SMR000156317ST057704TNP00333ZINC01726300
Cross References
Trusted external identifiers retained for this final record.
Cas
5574-24-3
Herb
HBIN038452HBIN033392
Npass
NPC24019
Tcmid
1632836332
Tcmsp
MOL004222
Sym Map
SMIT06180
Tcm Id
1854205072354523546235472354823549
Pub Chem
97662
Tcmbank
TCMBANKIN056846TCMBANKIN061679
Etcm Ingredient
Oxoglaucine
Itcmdb Generated
ITX-INGREDIENT-004F62E0115FITX-INGREDIENT-23ED62DFC5B6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74832
Jx
2.13172
Jy
2.23566
Bic
0.71169
Cic
0.95211
Phi
4.04878
Sic
0.79744
Log D
3.043
Sc 0
26
Sc 1
29
Sc 2
43
Type
Other ingredients
Alog P
3.043
Chi 0
18.4219
Chi 1
12.6381
Chi 2
10.9805
In Ch I
InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3
Mol Wt
351.3580000000001
Pmi X
273.958
Cas Id
5574-24-3
Energy
47.54
Sc 3 C
11
Sc 3 P
66
Smiles
C([H])([H])([H])Oc1c([H])c2c(c(C(=O)c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])c34)nc([H])c2[H])c4c1OC([H])([H])[H]
Zagreb
144
Chi 3 C
1.62567
Chi 3 P
10.557
Chi V 0
14.8752
Chi V 1
7.98947
Chi V 2
5.82664
Kappa 1
19.3222
Kappa 2
7.78799
Kappa 3
3.04132
Mol Log P
3.480600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
95.485
Chi 3 Ch
0
Dipole X
1.35166
Dipole Y
3.92242
Dipole Z
-0.00003
Iac Mean
1.5301
In Ch Ikey
ZYKCETVKVRJFGD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.60926.60908863
Suppress
0
Tcm Name
北美鹅掌楸;尖裂海罂粟;紫番荔枝
Admet Bbb
-0.231
Chi V 3 C
0.68741
Chi V 3 P
4.64744
Es Sum D O
13.085
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
6
Hbd Count
0
Iac Total
65.7943
Jurs Rasa
0.78349
Jurs Rncg
0.17065
Jurs Rncs
2.99878
Jurs Rpcg
0.2036
Jurs Rpcs
1.47528
Jurs Rpsa
0.2165
Jurs Sasa
508.023
Jurs Tasa
398.035
Jurs Tpsa
109.987
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
98.8255
Shadow Xz
39.0872
Shadow Yz
29.5426
Shadow Nu
4.04459
Tcm Name2
BEI MEI E ZHANG QIU;JIAN LIE HAI YING SU;ZI FAN LI ZHI
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/6530.mol2
Reference
5658
Chi V 3 Ch
0
Dipole Mag
4.14878
Es Sum Aa N
4.328
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
21.936
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8084
Kappa 2 Am
6.26284
Kappa 3 Am
2.31392
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
8.791
Es Sum Aa Nh
0
Es Sum Aaa C
1.603
Es Sum Aas C
4.494
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.161
Es Sum S Ch3
6.255
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
151.827
Jurs Dpsa 3
50.4373
Jurs Fnsa 1
0.35057
Jurs Fnsa 2
-0.71197
Jurs Fnsa 3
-0.06632
Jurs Fpsa 1
0.64942
Jurs Fpsa 2
0.67693
Jurs Fpsa 3
0.03297
Jurs Pnsa 1
178.098
Jurs Pnsa 2
-361.692
Jurs Pnsa 3
-33.6877
Jurs Ppsa 1
329.925
Jurs Ppsa 3
16.7496
Jurs Wnsa 1
90.4776
Jurs Wnsa 2
-183.748
Jurs Wnsa 3
-17.1141
Jurs Wpsa 1
167.609
Jurs Wpsa 3
8.50918
Num Pi Bonds
0
Tcm Name En
Yellow Poplar ;Acutelobed Hornpoppy;Soncoya
Admet Psa 2 D
64.282
Es Count Aa N
1
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
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
3.043
Admet Ext Ppb
2.79727
Drug Likeness
0.561
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
8
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
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
17
Num Ring Bonds
20
Organic Count
26
Rad Of Gyration
3.23103
Shadow Xyfrac
0.67391
Shadow Xzfrac
0.83574
Shadow Yzfrac
0.81481
Strain Energy
46.29
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
351.111
Molecular Sasa
543.671
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7536
Shadow Ylength
10.6622
Shadow Zlength
3.40049
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)OC)OC
Molecular Savol
481.987
Molecule Weight
351.38
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.11806
Admet Solubility
-4.93
Canonical Smiles
COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC(=C(C=C42)OC)OC)OC
Herb Alias Names
5574-24-3O-MethylatherolineATHEROLINE, O-METHYLLiriodendron base1,2,9,10-Tetramethoxy-7H-dibenzo[de,g]quinolin-7-one4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-oneMLS0005749467H-Dibenzo[de,g]quinolin-7-one, 1,2,9,10-tetramethoxy-DTXSID20204285
Minimized Energy
1.25
Molecular Weight
351.110
Molecular Volume
269.25
Molecular Weight
351.353
Num Macro Chains
0
Molecular Formula
C20H17NO5
Molecular Formula
C20H17NO5
Molecular Formula
C20H17NO5
Num Rotatable Bonds
4
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
81.839
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.796
Admet Ext Hepatotoxic
-0.080066
Admet Unknown Alog P98
0
Molecular Surface Area
355.65
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
6
Molecular Polar Surface Area
66.88
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.15
Admet Ext Ppb Applicability#Md
12.6609
Fda Maximum Daily Dose (Fdamdd)
0.419
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.5053
Admet Ext Ppb Applicability#Mdpvalue
0.016715
Molecular Fractional Polar Surface Area
0.188
Admet Ext Hepatotoxic Applicability#Md
10.3497
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.039706
Quantitative Estimate Of Drug Likeness（Qed）
0.561