ITCMDBv1
IngredientID 6890

5-demethylnobiletin

C20H20O8

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Herb: 7Ingredient: 1Reference: 3Target: 8Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6890
Core Entity Id
10839
Source Entity Count
1
Preferred Name
5-demethylnobiletin
Name En
Pubchem Id
358832
Smiles Canonical
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC
Molecular Formula
C20H20O8
Molecular Weight
388.3720
Inchikey
DOFJNFPSMUCECH-UHFFFAOYSA-N
Inchi
InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC
Cas Id
Ob Score
Mol Logp
3.2086
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.6880
Polar Surface Area
92.6800
Molecular Volume
316.2400
Alogp
2.8120

Names

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

Name
5-Demethylnobiletin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-demethylnobiletin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-demethylnobiletin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2174-59-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2174-59-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-O-Demethylnobiletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-O-Demethylnobiletin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-O-Desmethylnobiletin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-O-Desmethylnobiletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6,7,8,3',4'-pentamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-6,7,8,3',4'-pentamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Demethylnobiletin
Role
alias
Source
HERB_v2
Preferred
No
Name
Demethylnobiletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
OGE0V42MOT
Role
alias
Source
HERB_v2
Preferred
No
Name
OGE0V42MOT
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-OGE0V42MOT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-OGE0V42MOT
Role
alias
Source
itcmdb_public
Preferred
No
Name
阿尔泰紫菀; 橘皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A ER TAI ZI WAN; JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Altai Heteropappus; Tangerine Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-O-demethylnobiletin
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-6,7,8,3',4'-pentamethoxy flavone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one2174-59-65-O-Demethylnobiletin5-O-Desmethylnobiletin5-hydroxy-6,7,8,3',4'-pentamethoxyflavoneDemethylnobiletinOGE0V42MOTUNII-OGE0V42MOT阿尔泰紫菀; 橘皮A ER TAI ZI WAN; JU PIAltai Heteropappus; Tangerine Pericarp5-hydroxy-6,7,8,3',4'-pentamethoxy flavone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011511HBIN011624HBIN011850HBIN023253
Npass
NPC2476
Tcmid
4017440177413595087
Sym Map
SMIT21698SMIT23463
Pub Chem
358832
Tcmbank
TCMBANKIN053198TCMBANKIN061485
Itcmdb Generated
ITX-INGREDIENT-A00511DAAECDITX-INGREDIENT-1AC22428E0C2ITX-INGREDIENT-22AA402AB5D7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.54952
Jx
2.05592
Jy
2.20469
Bic
0.67636
Cic
1.25783
Phi
6.01483
Sic
0.73835
Log D
2.812
Sc 0
28
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
2.812
Chi 0
20.4219
Chi 1
13.4975
Chi 2
11.4352
In Ch I
InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3
Mol Wt
388.3720000000001
Pmi X
219.249
Energy
82.47
Sc 3 C
11
Sc 3 P
63
Smiles
C([H])([H])([H])Oc1c(OC([H])([H])[H])c(OC(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
146
Chi 3 C
1.75026
Chi 3 P
10.6432
Chi V 0
16.1144
Chi V 1
8.21322
Chi V 2
5.69714
Kappa 1
22.68
Kappa 2
9.87128
Kappa 3
4.25799
Mol Log P
3.208600000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
101.056
Chi 3 Ch
0
Dipole X
-1.66965
Dipole Y
-2.81409
Dipole Z
0.04501
Iac Mean
1.48335
In Ch Ikey
DOFJNFPSMUCECH-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
阿尔泰紫菀; 橘皮
Admet Bbb
-0.736
Chi V 3 C
0.64156
Chi V 3 P
4.29866
Es Sum D O
12.779
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
7
Hbd Count
1
Iac Total
71.2011
Jurs Rasa
0.7644
Jurs Rncg
0.12883
Jurs Rncs
4.14109
Jurs Rpcg
0.12988
Jurs Rpcs
1.00386
Jurs Rpsa
0.23559
Jurs Sasa
577.586
Jurs Tasa
441.51
Jurs Tpsa
136.076
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
110.588
Shadow Xz
50.7507
Shadow Yz
30.4889
Shadow Nu
4.48246
Tcm Name2
A ER TAI ZI WAN; JU PI
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/2136.mol2
Reference
2, 6
Chi V 3 Ch
0
Dipole Mag
3.27243
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
10.517
Es Sum Ss O
32.307
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.308
Kappa 2 Am
8.29304
Kappa 3 Am
3.41771
Num Hdonors
1
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.093
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.401
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.272
Es Sum Dss C
-0.217
Es Sum S Ch3
7.179
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
187.086
Jurs Dpsa 3
68.8573
Jurs Fnsa 1
0.33804
Jurs Fnsa 2
-0.93791
Jurs Fnsa 3
-0.08172
Jurs Fpsa 1
0.66195
Jurs Fpsa 2
0.98612
Jurs Fpsa 3
0.0375
Jurs Pnsa 1
195.25
Jurs Pnsa 2
-541.718
Jurs Pnsa 3
-47.1979
Jurs Ppsa 1
382.336
Jurs Ppsa 3
21.6595
Jurs Wnsa 1
112.773
Jurs Wnsa 2
-312.888
Jurs Wnsa 3
-27.2608
Jurs Wpsa 1
220.832
Jurs Wpsa 3
12.5102
Num Pi Bonds
0
Tcm Name En
Altai Heteropappus; Tangerine Pericarp
Admet Psa 2 D
91.696
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
6
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
8
Num H Donors
1
Admet Alog P98
2.812
Admet Ext Ppb
2.75764
Drug Likeness
0.688
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
5
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
8
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
28
Rad Of Gyration
3.31998
Shadow Xyfrac
0.61223
Shadow Xzfrac
0.76609
Shadow Yzfrac
0.7566
Strain Energy
45.57
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
388.116
Molecular Sasa
595.069
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2321
Shadow Ylength
10.4822
Shadow Zlength
3.84434
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC
Molecular Savol
524.589
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.92838
Admet Solubility
-4.002
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC
Herb Alias Names
Demethylnobiletin2174-59-65-O-Demethylnobiletin5-O-Desmethylnobiletin2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxy-4H-chromen-4-one5-hydroxy-6,7,8,3',4'-pentamethoxyflavone2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-oneOGE0V42MOTUNII-OGE0V42MOT
Minimized Energy
36.9
Molecular Volume
316.24
Molecular Weight
388.368
Num Macro Chains
0
Molecular Formula
C20H20O8
Molecular Formula
C20H20O8
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
115.176
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.459
Admet Ext Hepatotoxic
-0.861864
Admet Unknown Alog P98
0
Molecular Surface Area
400.68
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
8
Molecular Polar Surface Area
92.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.193
Admet Ext Ppb Applicability#Md
11.5505
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6797
Admet Ext Ppb Applicability#Mdpvalue
0.228237
Molecular Fractional Polar Surface Area
0.231
Admet Ext Hepatotoxic Applicability#Md
9.86651
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005806
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.118921