ITCMDBv1
IngredientID 3457

3',4'-methylenedioxy-7-hydroxy-6-isopentenyl flavone

C21H18O5

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3457
Core Entity Id
7028
Source Entity Count
1
Preferred Name
3',4'-methylenedioxy-7-hydroxy-6-isopentenyl flavone
Name En
Pubchem Id
180439
Smiles Canonical
CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)C
Molecular Formula
C21H18O5
Molecular Weight
350.3700
Inchikey
MHTMKSFNYLNWIM-UHFFFAOYSA-N
Inchi
InChI=1S/C21H18O5/c1-12(2)3-4-13-7-15-17(23)10-19(26-20(15)9-16(13)22)14-5-6-18-21(8-14)25-11-24-18/h3,5-10,22H,4,11H2,1-2H3
Isomeric Smiles
CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)C
Cas Id
Ob Score
Mol Logp
4.4030
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.7090
Polar Surface Area
64.9900
Molecular Volume
270.6200
Alogp
4.5190

Names

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

Name
3',4'-methylenedioxy-7-hydroxy-6-isopentenyl flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3',4'-methylenedioxy-7-hydroxy-6-isopentenyl flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3',4'-methylenedioxy-7-hydroxy-6-isopentenyl flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
126622-44-4
Role
alias
Source
HERB_v2
Preferred
No
Name
126622-44-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4'-methylenedioxy-7-hydroxy-6-isopentenylflavone
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70155258
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70155258
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',7-trihydroxy-6-prenylflavone; 3',4'-methylene ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
天荞麦根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN QIAO MAI GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Golden Buckwheat Root
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

126622-44-43',4'-methylenedioxy-7-hydroxy-6-isopentenylflavoneDTXSID701552583',4',7-trihydroxy-6-prenylflavone; 3',4'-methylene ether天荞麦根TIAN QIAO MAI GENGolden Buckwheat Root

Cross References

Trusted external identifiers retained for this final record.

Cas
126622-44-4
Herb
HBIN007501HBIN007317
Npass
NPC29343
Tcmid
1436431608
Tcm Id
8303
Pub Chem
180439
Tcmbank
TCMBANKIN031111TCMBANKIN031687TCMBANKIN052930
Itcmdb Generated
ITX-INGREDIENT-A8844A39023D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.87314
Jx
1.61776
Jy
1.68833
Bic
0.73803
Cic
0.82729
Phi
4.30014
Sic
0.82399
Log D
4.502
Sc 0
26
Sc 1
29
Sc 2
42
Alog P
4.519
Chi 0
18.2588
Chi 1
12.508
Chi 2
11.8369
In Ch I
InChI=1S/C21H18O5/c1-12(2)3-4-13-7-15-17(23)10-19(26-20(15)9-16(13)22)14-5-6-18-21(8-14)25-11-24-18/h3,5-10,22H,4,11H2,1-2H3
Mol Wt
350.3700000000001
Pmi X
94.5582
Energy
52.5
Sc 3 C
10
Sc 3 P
56
Smiles
CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)C
Zagreb
142
Chi 3 C
2.01573
Chi 3 P
9.78233
Chi V 0
14.5359
Chi V 1
8.34213
Chi V 2
6.50562
Kappa 1
19.3222
Kappa 2
8.16326
Kappa 3
4.22448
Mol Log P
4.403000000000003
Sc 3 Ch
0
Alog P Mr
98.75
Chi 3 Ch
0
Dipole X
-9.40656
Dipole Y
-5.68619
Dipole Z
0.0006
Iac Mean
1.39336
In Ch Ikey
MHTMKSFNYLNWIM-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
天荞麦根
Admet Bbb
0.216
Chi V 3 C
0.90541
Chi V 3 P
4.31571
Es Sum D O
12.595
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
4
Hbd Count
1
Iac Total
61.308
Jurs Rasa
0.74912
Jurs Rncg
0.18031
Jurs Rncs
6.68472
Jurs Rpcg
0.20898
Jurs Rpcs
1.51429
Jurs Rpsa
0.25087
Jurs Sasa
557.773
Jurs Tasa
417.84
Jurs Tpsa
139.933
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
100.342
Shadow Xz
55.3212
Shadow Yz
22.3773
Shadow Nu
5.6488
Tcm Name2
TIAN QIAO MAI GEN
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/5638.mol2
Reference
1435
Chi V 3 Ch
0
Dipole Mag
10.9916
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
10.272
Es Sum Ss O
16.549
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8747
Kappa 2 Am
6.62552
Kappa 3 Am
3.28656
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.554
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.598
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.463
Es Sum Dss C
1.406
Es Sum S Ch3
3.98
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-307.069
Jurs Dpsa 3
68.6401
Jurs Fnsa 1
0.77526
Jurs Fnsa 2
-1.55008
Jurs Fnsa 3
-0.0986
Jurs Fpsa 1
0.22473
Jurs Fpsa 2
0.20501
Jurs Fpsa 3
0.02446
Jurs Pnsa 1
432.421
Jurs Pnsa 2
-864.59
Jurs Pnsa 3
-54.9956
Jurs Ppsa 1
125.352
Jurs Ppsa 3
13.6445
Jurs Wnsa 1
241.193
Jurs Wnsa 2
-482.245
Jurs Wnsa 3
-30.675
Jurs Wpsa 1
69.918
Jurs Wpsa 3
7.61055
Num Pi Bonds
0
Tcm Name En
Golden Buckwheat Root
Admet Psa 2 D
64.906
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.746
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
1
Admet Alog P98
4.519
Admet Ext Ppb
7.76631
Drug Likeness
0.709
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
3
Es Count S Ch3
2
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
3.85239
Shadow Xyfrac
0.62371
Shadow Xzfrac
0.8465
Shadow Yzfrac
0.78571
Strain Energy
41.96
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
350.115
Molecular Sasa
552.243
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.2136
Shadow Ylength
8.37319
Shadow Zlength
3.40135
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)C
Molecular Savol
489.062
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.74172
Admet Solubility
-5.537
Canonical Smiles
CC(=CCC1=CC2=C(C=C1O)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)C
Herb Alias Names
126622-44-4DTXSID70155258
Minimized Energy
10.54
Molecular Volume
270.62
Molecular Weight
350.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H18O5
Molecular Formula
C21H18O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.422
Admet Ext Hepatotoxic
2.59874
Admet Unknown Alog P98
0
Molecular Surface Area
340.77
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
5
Molecular Polar Surface Area
64.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.175
Admet Ext Ppb Applicability#Md
12.0521
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6456
Admet Ext Ppb Applicability#Mdpvalue
0.084183
Molecular Fractional Polar Surface Area
0.19
Admet Ext Hepatotoxic Applicability#Md
12.4765
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000697
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000021