ITCMDBv1
IngredientID 25716

Matsukaze lactone

C20H14O6

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Herb: 7Ingredient: 1Target: 12Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25716
Core Entity Id
31780
Source Entity Count
1
Preferred Name
Matsukaze lactone
Name En
Pubchem Id
5319307
Smiles Canonical
COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
Molecular Formula
C20H14O6
Molecular Weight
350.3260
Inchikey
NFNSSVSQSNJVCR-UHFFFAOYSA-N
Inchi
InChI=1S/C20H14O6/c1-23-14-6-3-11-4-7-18(22)26-20(11)19(14)13-9-12-5-8-17(21)25-15(12)10-16(13)24-2/h3-10H,1-2H3
Isomeric Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
Cas Id
Ob Score
15.6218
Mol Logp
3.5836
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.5260
Polar Surface Area
71.0600
Molecular Volume
253.4700
Alogp
3.4550

Names

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

Name
Matsukaze Lactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Matsukaze lactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Matsukaze lactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Matsukaze lactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Matsukaze lactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3153-73-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3153-73-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-8-(7-methoxy-2-oxo-6-chromenyl)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(2-keto-7-methoxy-chromen-6-yl)-7-methoxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXWA
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040762030
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762030
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1877565
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1877565
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1877565
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268O14
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2268O14
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268O14
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002472930
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002472930
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002472930
Role
alias
Source
HERB_v2
Preferred
No
Name
Matsukaze-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001397040
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397040
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR001397040
Role
alias
Source
itcmdb_public
Preferred
No
Name
matsukazelactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
matsukazelactone
Role
alias
Source
TCMBank
Preferred
No
Name
岩椒草;日本臭节草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN CHOU JIE CAO;YAN JIAO CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Chinaure ;Japanese Chinaure*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3153-73-97-methoxy-8-(7-methoxy-2-oxo-6-chromenyl)-2-chromenone7-methoxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-one8-(2-keto-7-methoxy-chromen-6-yl)-7-methoxy-coumarinAC1NSXWAAKOS040762030CHEMBL1877565HMS2268O14MLS002472930Matsukaze-lactoneSMR001397040matsukazelactone岩椒草;日本臭节草RI BEN CHOU JIE CAO;YAN JIAO CAOWhite Chinaure ;Japanese Chinaure*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034559
Npass
NPC19157
Tcmid
13600
Tcmsp
MOL003631
Sym Map
SMIT05671SMIT16441
Pub Chem
5319307
Tcmbank
TCMBANKIN015172TCMBANKIN056475
Etcm Ingredient
Matsukaze lactone
Itcmdb Generated
ITX-INGREDIENT-218183A6283EITX-INGREDIENT-D1ECD915DF01

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.59448
Jx
1.92157
Jy
2.01913
Bic
0.68007
Cic
1.10595
Phi
4.09963
Sic
0.76471
Log D
3.455
Sc 0
26
Sc 1
29
Sc 2
42
Alog P
3.455
Chi 0
18.2588
Chi 1
12.6009
Chi 2
11.4072
In Ch I
InChI=1S/C20H14O6/c1-23-14-6-3-11-4-7-18(22)26-20(11)19(14)13-9-12-5-8-17(21)25-15(12)10-16(13)24-2/h3-10H,1-2H3
Mol Wt
350.3260000000001
Pmi X
209.131
Energy
51.28
Sc 3 C
10
Sc 3 P
59
Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
Zagreb
142
Chi 3 C
1.79396
Chi 3 P
9.98835
Chi V 0
14.0683
Chi V 1
7.83624
Chi V 2
5.66035
Kappa 1
19.3222
Kappa 2
8.16326
Kappa 3
3.8058
Mol Log P
3.583600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
95.252
Chi 3 Ch
0
Dipole X
0.33926
Dipole Y
-0.32667
Dipole Z
0.00042
Iac Mean
1.44064
In Ch Ikey
NFNSSVSQSNJVCR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
15.62176115.6217613915.622
Suppress
1
Tcm Name
岩椒草;日本臭节草
Admet Bbb
-0.199
Chi V 3 C
0.62536
Chi V 3 P
4.18223
Es Sum D O
23.255
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
6
Hbd Count
0
Iac Total
57.6258
Jurs Rasa
0.72505
Jurs Rncg
0.176
Jurs Rncs
0.64116
Jurs Rpcg
0.25573
Jurs Rpcs
2.40886
Jurs Rpsa
0.27494
Jurs Sasa
508
Jurs Tasa
368.327
Jurs Tpsa
139.673
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
97.0734
Shadow Xz
41.277
Shadow Yz
31.8247
Shadow Nu
4.28519
Tcm Name2
RI BEN CHOU JIE CAO;YAN JIAO CAO
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/5236.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.47096
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
21.65
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.5621
Kappa 2 Am
6.43581
Kappa 3 Am
2.84338
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
2
Es Count T N
0
Es Sum Aa Ch
7.047
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.495
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.067
Es Sum Dss C
-0.904
Es Sum S Ch3
3.053
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
21.9084
Jurs Dpsa 3
52.1625
Jurs Fnsa 1
0.47843
Jurs Fnsa 2
-0.94762
Jurs Fnsa 3
-0.07503
Jurs Fpsa 1
0.52156
Jurs Fpsa 2
0.59237
Jurs Fpsa 3
0.02765
Jurs Pnsa 1
243.046
Jurs Pnsa 2
-481.387
Jurs Pnsa 3
-38.1152
Jurs Ppsa 1
264.954
Jurs Ppsa 3
14.0473
Jurs Wnsa 1
123.467
Jurs Wnsa 2
-244.544
Jurs Wnsa 3
-19.3625
Jurs Wpsa 1
134.597
Jurs Wpsa 3
7.13604
Num Pi Bonds
0
Tcm Name En
White Chinaure ;Japanese Chinaure*
Admet Psa 2 D
70.321
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
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
3.455
Admet Ext Ppb
1.29655
Drug Likeness
0.526
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
2
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
22
Organic Count
26
Rad Of Gyration
3.63261
Shadow Xyfrac
0.58832
Shadow Xzfrac
0.83257
Shadow Yzfrac
0.82651
Strain Energy
42.76
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
350.079
Molecular Sasa
539.616
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5757
Shadow Ylength
11.3203
Shadow Zlength
3.4014
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
Molecular Savol
483.568
Molecule Weight
350.34
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.77527
Admet Solubility
-5.089
Canonical Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
Herb Alias Names
Matsukaze-lactone3153-73-97-methoxy-8-(7-methoxy-2-oxochromen-6-yl)chromen-2-onematsukazelactoneMLS002472930CHEMBL1877565HMS2268O14AKOS040762030SMR001397040
Minimized Energy
8.52
Molecular Weight
350.080
Molecular Volume
253.47
Molecular Weight
350.3 g/mol
Num Macro Chains
0
Molecular Formula
C20H14O6
Molecular Formula
C20H14O6
Molecular Formula
C20H14O6
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
Link Ingredient Id
5671.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
94.4526
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.884
Admet Ext Hepatotoxic
-0.506095
Admet Unknown Alog P98
0
Molecular Surface Area
331.04
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
71.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.175
Admet Ext Ppb Applicability#Md
10.2473
Fda Maximum Daily Dose (Fdamdd)
0.401
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5477
Admet Ext Ppb Applicability#Mdpvalue
0.834086
Molecular Fractional Polar Surface Area
0.214
Admet Ext Hepatotoxic Applicability#Md
9.00762
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007614
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.453158
Quantitative Estimate Of Drug Likeness（Qed）
0.526