ITCMDBv1
IngredientID 16470

Dehydroglaucine

C21H23NO4

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16470
Core Entity Id
21475
Source Entity Count
1
Preferred Name
Dehydroglaucine
Name En
Pubchem Id
398788
Smiles Canonical
CN1CCC2=CC(=C(C3=C4C=C(C(=CC4=CC1=C23)OC)OC)OC)OC
Molecular Formula
C21H23NO4
Molecular Weight
353.4180
Inchikey
RZUHGAKUNBFQJS-UHFFFAOYSA-N
Inchi
InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3
Isomeric Smiles
CN1CCC2=CC(=C(C3=C4C=C(C(=CC4=CC1=C23)OC)OC)OC)OC
Cas Id
22212-26-6
Ob Score
25.9149
Mol Logp
4.0197
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.6630
Polar Surface Area
40.1600
Molecular Volume
299.0900
Alogp
3.8180

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Dehydroglaucine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dehydroglaucine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydroglaucine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydroglaucine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydroglaucine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4h-dibenzo[de,g]quinoline
Role
alias
Source
TCMBank
Preferred
No
Name
22212-26-6
Role
alias
Source
HERB_v2
Preferred
No
Name
22212-26-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
22212-26-6
Role
alias
Source
TCMBank
Preferred
No
Name
4,5,15,16-TETRAMETHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,8,13,15-HEPTAENE
Role
alias
Source
TCMBank
Preferred
No
Name
4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6-dihydro-1,2,9,10-tetramethoxy-6-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6-dihydro-1,2,9,10-tetramethoxy-6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Dibenzo(de,g)quinoline, 5,6-dihydro-1,2,9,10-tetramethoxy-6-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Dihydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo(de,g)quinoline
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9HB7
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4FGT
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024281802
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1412163
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1412163
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1412163
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK4E8912
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30176762
Role
alias
Source
TCMBank
Preferred
No
Name
Didehydroglaucine
Role
alias
Source
HERB_v2
Preferred
No
Name
Didehydroglaucine
Role
alias
Source
TCMBank
Preferred
No
Name
Didehydroglaucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS1544E04
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS1544E04
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1544E04
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCULE-9517315258
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-004-954-691
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017261-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017261-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142406-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_038488
Role
alias
Source
TCMBank
Preferred
No
Name
NSC708924
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14029309
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14029309
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14029309
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST048855
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00164
Role
alias
Source
HERB_v2
Preferred
No
Name
TNP00164
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00164
Role
alias
Source
itcmdb_public
Preferred
No
Name
TimTec1_003612
Role
alias
Source
HERB_v2
Preferred
No
Name
TimTec1_003612
Role
alias
Source
TCMBank
Preferred
No
Name
TimTec1_003612
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01092562
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1092562
Role
alias
Source
TCMBank
Preferred
No
Name
dehydroglaucine
Role
alias
Source
TCMBank
Preferred
No
Name
北美鹅掌楸;黄海罂粟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI MEI E ZHANG QIU;HUANG HAI YING SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Poplar;Yel low Hornpoppy*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4h-dibenzo[de,g]quinoline22212-26-64,5,15,16-TETRAMETHOXY-10-METHYL-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,8,13,15-HEPTAENE4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene4H-Dibenzo(de,g)quinoline, 5,6-dihydro-1,2,9,10-tetramethoxy-6-methyl-5,6-Dihydro-1,2,9,10-tetramethoxy-6-methyl-4H-dibenzo(de,g)quinolineAC1L9HB7AC1Q4FGTAKOS024281802CHEMBL1412163CTK4E8912DTXSID30176762DidehydroglaucineHMS1544E04MCULE-9517315258MolPort-004-954-691NCGC00017261-01NCGC00017261-02NCGC00142406-01NCI60_038488NSC708924SCHEMBL14029309ST048855TNP00164TimTec1_003612ZINC01092562ZINC1092562北美鹅掌楸;黄海罂粟BEI MEI E ZHANG QIU;HUANG HAI YING SUYellow Poplar;Yel low Hornpoppy*

Cross References

Trusted external identifiers retained for this final record.

Cas
22212-26-6
Herb
HBIN023039
Npass
NPC190461
Tcmid
4922
Tcmsp
MOL004206
Sym Map
SMIT06167SMIT14951
Tcm Id
1905220780246065099
Pub Chem
398788
Tcmbank
TCMBANKIN015306TCMBANKIN053400
Etcm Ingredient
Dehydroglaucine
Itcmdb Generated
ITX-INGREDIENT-A5EC0D791262ITX-INGREDIENT-185078B20BC7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.71929
Jx
2.17297
Jy
2.27174
Bic
0.71395
Cic
0.98114
Phi
4.32475
Sic
0.79126
Log D
3.815
Sc 0
26
Sc 1
29
Sc 2
43
Alog P
3.818
Chi 0
18.4219
Chi 1
12.6213
Chi 2
11.0771
In Ch I
InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3
Mol Wt
353.4180000000001
Pmi X
270.277
Cas Id
22212-26-6
Energy
68.76
Sc 3 C
11
Sc 3 P
65
Smiles
CN1CCC2=CC(=C(C3=C4C=C(C(=CC4=CC1=C23)OC)OC)OC)OC
Zagreb
144
Chi 3 C
1.6995
Chi 3 P
10.4787
Chi V 0
15.8038
Chi V 1
8.59949
Chi V 2
6.51677
Kappa 1
19.3222
Kappa 2
7.78799
Kappa 3
3.13562
Mol Log P
4.019700000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
102.549
Chi 3 Ch
0
Dipole X
1.4075
Dipole Y
-1.69464
Dipole Z
-0.00729
Iac Mean
1.44571
In Ch Ikey
RZUHGAKUNBFQJS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.9149276125.91492825.915
Suppress
1
Tcm Name
北美鹅掌楸;黄海罂粟
Admet Bbb
0.408
Chi V 3 C
0.83303
Chi V 3 P
5.25254
Es Sum D O
0
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
4
Hbd Count
0
Iac Total
70.8402
Jurs Rasa
0.90896
Jurs Rncg
0.18836
Jurs Rncs
4.03652
Jurs Rpcg
0.17084
Jurs Rpcs
1.23787
Jurs Rpsa
0.09103
Jurs Sasa
520.535
Jurs Tasa
473.15
Jurs Tpsa
47.3852
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
101.476
Shadow Xz
42.379
Shadow Yz
36.6702
Shadow Nu
3.52773
Tcm Name2
BEI MEI E ZHANG QIU;HUANG HAI YING SU
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/2064.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
2.20293
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
22.458
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2447
Kappa 2 Am
6.52047
Kappa 3 Am
2.51185
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
0
Es Count T N
0
Es Sum Aa Ch
8.358
Es Sum Aa Nh
0
Es Sum Aaa C
4.419
Es Sum Aas C
5.399
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
8.802
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.289
Jurs Dpsa 1
83.7636
Jurs Dpsa 3
32.2589
Jurs Fnsa 1
0.41954
Jurs Fnsa 2
-0.77185
Jurs Fnsa 3
-0.03688
Jurs Fpsa 1
0.58045
Jurs Fpsa 2
0.38492
Jurs Fpsa 3
0.02509
Jurs Pnsa 1
218.386
Jurs Pnsa 2
-401.771
Jurs Pnsa 3
-19.1963
Jurs Ppsa 1
302.149
Jurs Ppsa 3
13.0626
Jurs Wnsa 1
113.677
Jurs Wnsa 2
-209.136
Jurs Wnsa 3
-9.99235
Jurs Wpsa 1
157.279
Jurs Wpsa 3
6.79952
Num Pi Bonds
0
Tcm Name En
Yellow Poplar;Yel low Hornpoppy*
Admet Psa 2 D
39.072
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.939
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
5
Num H Donors
0
Admet Alog P98
3.818
Admet Ext Ppb
5.34199
Drug Likeness
0.663
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
6
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
5
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
5
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
20
Organic Count
26
Rad Of Gyration
2.88785
Shadow Xyfrac
0.60632
Shadow Xzfrac
0.78142
Shadow Yzfrac
0.77295
Strain Energy
51.16
Es Count Ss Ch2
2
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
353.163
Molecular Sasa
565.131
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8318
Shadow Ylength
12.0998
Shadow Zlength
3.92087
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C4C=C(C(=CC4=CC1=C23)OC)OC)OC)OC
Molecular Savol
494.231
Molecule Weight
353.45
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.592146
Admet Solubility
-5.95
Canonical Smiles
CN1CCC2=CC(=C(C3=C4C=C(C(=CC4=CC1=C23)OC)OC)OC)OC
Herb Alias Names
22212-26-6DidehydroglaucineTNP001644,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene4H-Dibenzo(de,g)quinoline, 5,6-dihydro-1,2,9,10-tetramethoxy-6-methyl-HMS1544E04TimTec1_003612CHEMBL1412163SCHEMBL14029309
Minimized Energy
17.6
Molecular Weight
353.160
Molecular Volume
299.09
Molecular Weight
353.41
Molecule Formula
C21H23NO4
Num Macro Chains
0
Molecular Formula
C21H23NO4
Molecular Formula
C21H23NO4
Molecular Formula
C21H23NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6167.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.328
Admet Ext Hepatotoxic
1.36032
Admet Unknown Alog P98
0
Molecular Surface Area
375.65
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
5
Molecular Polar Surface Area
40.16
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.063
Admet Ext Ppb Applicability#Md
12.3251
Fda Maximum Daily Dose (Fdamdd)
0.680
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.4474
Admet Ext Ppb Applicability#Mdpvalue
0.043078
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
13.8777
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.663