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Herb: 7Ingredient: 1Target: 12Links: 19
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6574
- Core Entity Id
- 10485
- Source Entity Count
- 1
- Preferred Name
- 5,6,7-trimethoxycoumarin
- Name En
- Pubchem Id
- 148724
- Smiles Canonical
- COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC
- Molecular Formula
- C12H12O5
- Molecular Weight
- 236.2230
- Inchikey
- FOBNRKTURPWTQX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3
- Isomeric Smiles
- COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC
- Cas Id
- 55085-47-7
- Ob Score
- 32.5370
- Mol Logp
- 1.8188
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7610
- Polar Surface Area
- 53.9900
- Molecular Volume
- 184.5300
- Alogp
- 1.8500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,6,7-Trimethoxycoumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,6,7-Trimethoxycoumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6,7-Trimethoxycoumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6,7-trimethoxycoumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,6,7-trimethoxycoumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 5,6,7-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 5,6,7-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 5,6,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trimethoxy-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trimethoxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trimethoxy-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trimethoxy-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trimethoxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trimethoxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trimethoxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trimethoxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
55085-47-7
Role
alias
Source
HERB_v2
Preferred
No
Name
55085-47-7
Role
alias
Source
TCMBank
Preferred
No
Name
55085-47-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09313
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28126
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28126
Role
alias
Source
HERB_v2
Preferred
No
Name
DYC5EDM6W7
Role
alias
Source
HERB_v2
Preferred
No
Name
DYC5EDM6W7
Role
alias
Source
itcmdb_public
Preferred
No
Name
UMCKALIN METHYL ETHER
Role
alias
Source
HERB_v2
Preferred
No
Name
UMCKALIN METHYL ETHER
Role
alias
Source
itcmdb_public
Preferred
No
Name
fraxinol methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
fraxinol methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
肾叶天竺葵;桐油;阿富汗杜鹃花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHEN YE TIAN ZHU KUI;TONG YOU;A FU HAN DU JUAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Reniform Pelargonium*;Tung Oil ;H.Collett’s Rhododendron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1-Benzopyran-2-one, 5,6,7-trimethoxy-5,6,7-trimethoxy-2-chromenone5,6,7-trimethoxy-2H-1-benzopyran-2-one5,6,7-trimethoxy-2H-chromen-2-one5,6,7-trimethoxychromen-2-one55085-47-7C09313CHEBI:28126DYC5EDM6W7UMCKALIN METHYL ETHERfraxinol methyl ether肾叶天竺葵;桐油;阿富汗杜鹃花SHEN YE TIAN ZHU KUI;TONG YOU;A FU HAN DU JUAN HUAReniform Pelargonium*;Tung Oil ;H.Collett’s Rhododendron
Cross References
Trusted external identifiers retained for this final record.
Cas
55085-47-7
Herb
HBIN011118
Npass
NPC27239
Tcmid
2188940725
Tcmsp
MOL001997
Sym Map
SMIT04323
Pub Chem
148724
Tcmbank
TCMBANKIN013596TCMBANKIN053897
Etcm Ingredient
5,6,7-Trimethoxycoumarin
Itcmdb Generated
ITX-INGREDIENT-78C98BDC79E8ITX-INGREDIENT-BB64B809D992
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.17512
Jx
2.52903
Jy
2.72074
Bic
0.7019
Cic
0.91233
Phi
3.34787
Sic
0.77679
Log D
1.85
Sc 0
17
Sc 1
18
Sc 2
25
Type
Other ingredients
Alog P
1.85
Chi 0
12.4138
Chi 1
8.20623
Chi 2
6.89039
In Ch I
InChI=1S/C12H12O5/c1-14-9-6-8-7(4-5-10(13)17-8)11(15-2)12(9)16-3/h4-6H,1-3H3
Mol Wt
236.223
Pmi X
105.404
Cas Id
55085-47-7
Energy
34.48
Sc 3 C
6
Sc 3 P
35
Smiles
COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC
Zagreb
86
Chi 3 C
1.03025
Chi 3 P
6.08148
Chi V 0
9.77329
Chi V 1
4.93752
Chi V 2
3.31156
Kappa 1
13.4321
Kappa 2
5.76
Kappa 3
2.55999
Mol Log P
1.8188
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
61.013
Chi 3 Ch
0
Dipole X
-0.988
Dipole Y
2.76621
Dipole Z
0.0003
Iac Mean
1.49078
In Ch Ikey
FOBNRKTURPWTQX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.53732.5371867532.537187
Suppress
0
Tcm Name
肾叶天竺葵;桐油;阿富汗杜鹃花
Admet Bbb
-0.421
Chi V 3 C
0.34019
Chi V 3 P
2.42708
Es Sum D O
11.157
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
5
Hbd Count
0
Iac Total
43.2327
Jurs Rasa
0.72852
Jurs Rncg
0.21453
Jurs Rncs
1.97688
Jurs Rpcg
0.31138
Jurs Rpcs
2.93305
Jurs Rpsa
0.27147
Jurs Sasa
393.856
Jurs Tasa
286.933
Jurs Tpsa
106.923
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
67.617
Shadow Xz
32.891
Shadow Yz
28.217
Shadow Nu
3.48371
Tcm Name2
SHEN YE TIAN ZHU KUI;TONG YOU;A FU HAN DU JUAN HUA
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/8597.mol2
Reference
658, 2544
Chi V 3 Ch
0
Dipole Mag
2.93735
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
20.726
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.941
Kappa 2 Am
4.76625
Kappa 3 Am
2.00858
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.595
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.449
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.957
Es Sum Dss C
-0.425
Es Sum S Ch3
4.538
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
151.994
Jurs Dpsa 3
43.5308
Jurs Fnsa 1
0.30704
Jurs Fnsa 2
-0.49576
Jurs Fnsa 3
-0.07396
Jurs Fpsa 1
0.69295
Jurs Fpsa 2
0.64638
Jurs Fpsa 3
0.03656
Jurs Pnsa 1
120.931
Jurs Pnsa 2
-195.258
Jurs Pnsa 3
-29.1295
Jurs Ppsa 1
272.925
Jurs Ppsa 3
14.4013
Jurs Wnsa 1
47.6294
Jurs Wnsa 2
-76.9034
Jurs Wnsa 3
-11.4728
Jurs Wpsa 1
107.493
Jurs Wpsa 3
5.67204
Num Pi Bonds
0
Tcm Name En
Reniform Pelargonium*;Tung Oil ;H.Collett’s Rhododendron
Admet Psa 2 D
53.021
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
5
Num H Donors
0
Admet Alog P98
1.85
Admet Ext Ppb
-2.22096
Drug Likeness
0.761
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
3
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
12
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.49769
Shadow Xyfrac
0.55705
Shadow Xzfrac
0.81666
Shadow Yzfrac
0.80982
Strain Energy
25.31
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
236.068
Molecular Sasa
416.696
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8451
Shadow Ylength
10.2476
Shadow Zlength
3.40012
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC
Molecular Savol
368.532
Molecule Weight
236.24
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.60595
Admet Solubility
-2.937
Canonical Smiles
COC1=C(C(=C2C=CC(=O)OC2=C1)OC)OC
Herb Alias Names
55085-47-75,6,7-trimethoxychromen-2-onefraxinol methyl etherCHEBI:28126DYC5EDM6W72H-1-Benzopyran-2-one, 5,6,7-trimethoxy-5,6,7-trimethoxy-2H-chromen-2-oneUMCKALIN METHYL ETHER5,6,7-trimethoxy-2H-1-benzopyran-2-one
Minimized Energy
9.17
Molecular Weight
236.070
Molecular Volume
184.53
Molecular Weight
236.22
Num Macro Chains
0
Molecular Formula
C12H12O5
Molecular Formula
C12H12O5
Molecular Formula
C12H12O5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.292
Admet Ext Hepatotoxic
-1.12467
Admet Unknown Alog P98
0
Molecular Surface Area
245.65
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
53.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.162
Admet Ext Ppb Applicability#Md
9.58914
Fda Maximum Daily Dose (Fdamdd)
0.029
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7359
Admet Ext Ppb Applicability#Mdpvalue
0.969912
Molecular Fractional Polar Surface Area
0.219
Admet Ext Hepatotoxic Applicability#Md
8.81712
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000566
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.550118
Quantitative Estimate Of Drug Likeness（Qed）
0.761