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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7062
- Core Entity Id
- 11030
- Source Entity Count
- 1
- Preferred Name
- 5-methoxy-2-methyl benzofuran
- Name En
- Pubchem Id
- 4639349
- Smiles Canonical
- CC1=CC2=C(O1)C=CC(=C2)OC
- Molecular Formula
- C10H10O2
- Molecular Weight
- 162.1880
- Inchikey
- IKUBQGOYKPKCKQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H10O2/c1-7-5-8-6-9(11-2)3-4-10(8)12-7/h3-6H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(O1)C=CC(=C2)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7498
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6430
- Polar Surface Area
- 22.3700
- Molecular Volume
- 129.9900
- Alogp
- 2.2620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Methoxy-2-methyl benzofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-Methoxy-2-methylbenzofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methoxy-2-methyl benzofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-methoxy-2-methyl benzofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
羊红膻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG HONG SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thellung Pimpinella
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13391-27-0
Role
alias
Source
HERB_v2
Preferred
No
Name
13391-27-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-5-methoxybenzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-5-Methoxybenzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-2-methylbenzo[b]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-2-methylbenzo[b]furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-2-methylbenzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-2-methylbenzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-2-methyl-1-benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-2-methyl-1-benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70405083
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70405083
Role
alias
Source
HERB_v2
Preferred
No
Name
IKUBQGOYKPKCKQ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
IKUBQGOYKPKCKQ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00619033
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00619033
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL266808
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL266808
Role
alias
Source
itcmdb_public
Preferred
No
Name
洋红羶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
5-methoxy-2-methylbenzofuran
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-Methoxy-2-methylbenzofuran羊红膻YANG HONG SHANThellung Pimpinella13391-27-02-Methyl-5-methoxybenzofuran5-Methoxy-2-methylbenzo[b]furan5-methoxy-2-methyl-1-benzofuranDTXSID70405083IKUBQGOYKPKCKQ-UHFFFAOYSA-NMFCD00619033SCHEMBL266808洋红羶
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011729
Npass
NPC21287
Tcmid
1399631564
Pub Chem
4639349
Tcmbank
TCMBANKIN004777TCMBANKIN042515
Etcm Ingredient
5-Methoxy-2-methyl benzofuran
Itcmdb Generated
ITX-INGREDIENT-9E873C04CF98ITX-INGREDIENT-B083D92734CF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
2.57383
Jy
2.691
Bic
0.72472
Cic
0.5629
Phi
1.62449
Sic
0.84298
Log D
2.262
Sc 0
12
Sc 1
13
Sc 2
18
Alog P
2.262
Chi 0
8.55204
Chi 1
5.79202
Chi 2
5.18406
In Ch I
InChI=1S/C10H10O2/c1-7-5-8-6-9(11-2)3-4-10(8)12-7/h3-6H,1-2H3
Mol Wt
162.188
Pmi X
27.0981
Energy
37.29
Sc 3 C
4
Sc 3 P
23
Smiles
c1([H])c(OC([H])([H])[H])c([H])c(c([H])c(C([H])([H])[H])o2)c2c1[H]
Zagreb
62
Chi 3 C
0.82613
Chi 3 P
4.23604
Chi V 0
7.12589
Chi V 1
3.836
Chi V 2
2.7608
Kappa 1
8.59171
Kappa 2
3.39506
Kappa 3
1.70132
Mol Log P
2.749820000000001
Sc 3 Ch
0
Alog P Mr
46.203
Chi 3 Ch
0
Dipole X
-0.90146
Dipole Y
-0.08084
Dipole Z
0.00028
Iac Mean
1.34858
In Ch Ikey
IKUBQGOYKPKCKQ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
羊红膻
Admet Bbb
0.205
Chi V 3 C
0.32815
Chi V 3 P
1.84666
Es Sum D O
0
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
2
Hbd Count
0
Iac Total
29.6689
Jurs Rasa
0.85411
Jurs Rncg
0.44448
Jurs Rncs
10.5727
Jurs Rpcg
0.32537
Jurs Rpcs
2.12185
Jurs Rpsa
0.14588
Jurs Sasa
317.28
Jurs Tasa
270.992
Jurs Tpsa
46.2871
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
48.0078
Shadow Xz
30.5772
Shadow Yz
18.0447
Shadow Nu
3.20893
Tcm Name2
YANG HONG SHAN
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2007_3d_all/14003.mol2
Reference
780
Chi V 3 Ch
0
Dipole Mag
0.90506
Es Sum Aa N
0
Es Sum Aa O
5.411
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.089
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.37347
Kappa 2 Am
2.64378
Kappa 3 Am
1.24431
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.773
Es Sum Aa Nh
0
Es Sum Aaa C
2
Es Sum Aas C
1.793
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
Es Sum S Ch3
3.597
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-143.381
Jurs Dpsa 3
23.7878
Jurs Fnsa 1
0.72595
Jurs Fnsa 2
-0.57046
Jurs Fnsa 3
-0.06194
Jurs Fpsa 1
0.27404
Jurs Fpsa 2
0.07501
Jurs Fpsa 3
0.01304
Jurs Pnsa 1
230.33
Jurs Pnsa 2
-180.994
Jurs Pnsa 3
-19.6497
Jurs Ppsa 1
86.9494
Jurs Ppsa 3
4.13811
Jurs Wnsa 1
73.079
Jurs Wnsa 2
-57.4256
Jurs Wnsa 3
-6.23445
Jurs Wpsa 1
27.5873
Jurs Wpsa 3
1.31293
Num Pi Bonds
0
Tcm Name En
Thellung Pimpinella
Admet Psa 2 D
21.484
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
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
2
Num H Donors
0
Admet Alog P98
2.262
Admet Ext Ppb
3.06317
Drug Likeness
0.643
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
2
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
10
Organic Count
12
Rad Of Gyration
1.87267
Shadow Xyfrac
0.65026
Shadow Xzfrac
0.82424
Shadow Yzfrac
0.78431
Strain Energy
17.58
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
162.068
Molecular Sasa
337.322
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9107
Shadow Ylength
6.76655
Shadow Zlength
3.40009
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(O1)C=CC(=C2)OC
Molecular Savol
297.45
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.50605
Admet Solubility
-3.337
Canonical Smiles
CC1=CC2=C(O1)C=CC(=C2)OC
Herb Alias Names
5-Methoxy-2-methylbenzofuran13391-27-05-methoxy-2-methyl-1-benzofuran2-methyl-5-Methoxybenzofuran2-Methyl-5-methoxybenzofuran5-Methoxy-2-methylbenzo[b]furan2-Methyl-5-methoxy-benzofuranMFCD00619033SCHEMBL266808DTXSID70405083IKUBQGOYKPKCKQ-UHFFFAOYSA-N
Minimized Energy
19.71
Molecular Weight
162.070
Molecular Volume
129.99
Molecular Weight
162.185
Num Macro Chains
0
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Molecular Formula
C10H10O2
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
39.4208
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.015
Admet Ext Hepatotoxic
1.6428
Admet Unknown Alog P98
0
Molecular Surface Area
176.94
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
2
Molecular Polar Surface Area
22.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.116
Admet Ext Ppb Applicability#Md
11.6144
Fda Maximum Daily Dose (Fdamdd)
0.600
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.4013
Admet Ext Ppb Applicability#Mdpvalue
0.204369
Molecular Fractional Polar Surface Area
0.126
Admet Ext Hepatotoxic Applicability#Md
13.3583
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.643