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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21238
- Core Entity Id
- 26793
- Source Entity Count
- 1
- Preferred Name
- Hepta-3
- Name En
- Pubchem Id
- 150893
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC
- Molecular Formula
- C22H24O9
- Molecular Weight
- 432.4250
- Inchikey
- SSXJHQZOHUYEGD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC
- Cas Id
- 1178-24-1
- Ob Score
- 23.9050
- Mol Logp
- 3.5202
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5300
- Polar Surface Area
- 90.9100
- Molecular Volume
- 357.4000
- Alogp
- 2.7260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hepta-3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hepta-3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hepta-3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hepta-3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1178-24-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1178-24-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1178-24-1
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,6,7,8-Heptamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3',4',5,6,7,8-Heptamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5,6,7,8-Heptamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,6,7,8,3',4'-Heptamethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6,7,8,3',4'-Heptamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,6,7,8,3',4'-Heptamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7,8,3',4'-heptemthoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6,7,8,3',4'-heptemthoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hptmf
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hptmf
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hptmf
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methoxynobiletin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxynobiletin
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_005664
Role
alias
Source
TCMBank
Preferred
No
Name
NSC618928
Role
alias
Source
TCMBank
Preferred
No
Name
Heptamethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
heptamethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1178-24-12-(3,4-Dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4-chromenone2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-chromen-4-one2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-chromone2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one3,3',4',5,6,7,8-Heptamethoxyflavone3,5,6,7,8,3',4'-Heptamethoxyflavone3,5,6,7,8,3',4'-heptemthoxyflavone3-Hptmf3-Methoxynobiletin4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-NCI60_005664NSC618928Heptamethoxyflavone陈皮Pericarpium Citri Reticulatae5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
1178-24-1
Herb
HBIN007086HBIN029058
Npass
NPC201547
Tcmid
34451
Tcmsp
MOL005811
Sym Map
SMIT07517
Tcm Id
1225312254
Pub Chem
150893
Tcmbank
TCMBANKIN061484TCMBANKIN016100
Etcm Ingredient
Heptamethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-26F115429E01ITX-INGREDIENT-3D2CB2BF2ED9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.1183
Jx
2.17592
Jy
2.35193
Bic
0.58203
Cic
1.83589
Phi
7.31264
Sic
0.62942
Log D
2.726
Sc 0
31
Sc 1
33
Sc 2
47
Type
Other ingredients
Alog P
2.726
Chi 0
22.7064
Chi 1
15.001
Chi 2
12.2702
In Ch I
InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3
Mol Wt
432.4250000000002
Pmi X
311.192
Cas Id
1178-24-1
Energy
124.12
Sc 3 C
12
Sc 3 P
71
Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC
Zagreb
160
37 Flag
37
Chi 3 C
1.75614
Chi 3 P
11.757
Chi V 0
18.4063
Chi V 1
9.13701
Chi V 2
6.20043
C Count
22
Kappa 1
25.6198
Kappa 2
11.4215
Kappa 3
4.66574
Mol Log P
3.5202
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
112.2
Chi 3 Ch
0
Dipole X
-2.75822
Dipole Y
-3.86119
Dipole Z
0.0298
Iac Mean
1.47816
In Ch Ikey
SSXJHQZOHUYEGD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.90523.9050689123.905069
Suppress
0
Tcm Name
陈皮
Admet Bbb
-0.716
Chi V 3 C
0.67193
Chi V 3 P
4.78903
Es Sum D O
13.473
Es Sum T N
0
E Adj Equ
461.799
E Adj Mag
616.131
Hba Count
9
Hbd Count
0
Iac Total
81.2989
Jurs Rasa
0.82994
Jurs Rncg
0.11181
Jurs Rncs
2.06063
Jurs Rpcg
0.12555
Jurs Rpcs
0.87938
Jurs Rpsa
0.17005
Jurs Sasa
627.139
Jurs Tasa
520.489
Jurs Tpsa
106.65
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
124.391
Shadow Xz
52.3201
Shadow Yz
34.0422
Shadow Nu
4.50197
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/5.理气药(22-22)/陈皮/structure/heptamethoxyflavone.mol2
Chi V 3 Ch
0
Dipole Mag
4.74524
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
44.118
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.1985
Kappa 2 Am
9.77181
Kappa 3 Am
3.82073
Num Hdonors
0
Num Chains
9
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
5.095
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.469
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.315
Es Sum S Ch3
10.156
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
340.415
Jurs Dpsa 3
61.6501
Jurs Fnsa 1
0.22859
Jurs Fnsa 2
-0.70862
Jurs Fnsa 3
-0.05423
Jurs Fpsa 1
0.7714
Jurs Fpsa 2
1.37422
Jurs Fpsa 3
0.04408
Jurs Pnsa 1
143.362
Jurs Pnsa 2
-444.398
Jurs Pnsa 3
-34.0045
Jurs Ppsa 1
483.777
Jurs Ppsa 3
27.6456
Jurs Wnsa 1
89.908
Jurs Wnsa 2
-278.699
Jurs Wnsa 3
-21.3255
Jurs Wpsa 1
303.395
Jurs Wpsa 3
17.3376
Num Pi Bonds
0
Tcm Name En
Pericarpium Citri Reticulatae
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
88.741
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
8
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
9
Num H Donors
0
Admet Alog P98
2.726
Admet Ext Ppb
0.232956
Drug Likeness
0.53
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
0
Es Count Dss C
3
Es Count S Ch3
7
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
9
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
31
Rad Of Gyration
3.31916
Shadow Xyfrac
0.62343
Shadow Xzfrac
0.77386
Shadow Yzfrac
0.7681
Strain Energy
53.96
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
432.142
Molecular Sasa
655.553
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.4463
Shadow Ylength
11.4366
Shadow Zlength
3.87525
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC
Molecular Savol
574.214
Molecule Weight
432.46
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.1507
Admet Solubility
-3.928
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC
Herb Alias Names
1178-24-13,3',4',5,6,7,8-Heptamethoxyflavone3,5,6,7,8,3',4'-Heptamethoxyflavone3-Methoxynobiletin3-Hptmf2-(3,4-Dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-4H-chromen-4-one3,5,6,7,8,3',4'-heptemthoxyflavone2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxy-
Minimized Energy
70.16
Molecular Weight
432.140
Molecular Volume
357.4
Molecular Weight
432.42g/mol
Num Macro Chains
0
Molecular Formula
C22H24O9
Molecular Formula
C22H24O9
Molecular Formula
C22H24O9
Num Rotatable Bonds
8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
91.7362
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.991
Admet Ext Hepatotoxic
-0.998723
Admet Unknown Alog P98
0
Molecular Surface Area
460.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
90.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
10.0026
Fda Maximum Daily Dose (Fdamdd)
0.018
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.882
Admet Ext Ppb Applicability#Mdpvalue
0.904018
Molecular Fractional Polar Surface Area
0.197
Admet Ext Hepatotoxic Applicability#Md
9.55658
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000402
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.210853
Quantitative Estimate Of Drug Likeness（Qed）
0.530