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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8478
- Core Entity Id
- 12592
- Source Entity Count
- 1
- Preferred Name
- 7-methoxy-8-(2'-methoxy-3'-hydroxy-3'3methylbutyl)coumarin
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C16H20O5
- Molecular Weight
- 292.3270
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0800
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 64.9900
- Molecular Volume
- 244.5500
- Alogp
- 2.0800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Methoxy-8-(2'-Methoxy-3'-Hydroxy-3'3Methylbutyl)Coumarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Methoxy-8-(2'-Methoxy-3'-Hydroxy-3'3Methylbutyl)Coumarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Methoxy-8-(2'-Methoxy-3'-hydroxy-3'3methylbutyl)coumarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-methoxy-8-(2'-methoxy-3'-hydroxy-3'3methylbutyl)coumarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methoxy-8-(2'-methoxy-3'-hydroxy-3'3methylbutyl)coumarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-methoxy-8-(2'-methoxy-3'-hydroxy-3'3methylbutyl)coumarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013329
Tcmid
31560
Sym Map
SMIT21983
Tcmbank
TCMBANKIN048365
Etcm Ingredient
7-Methoxy-8-(2'-Methoxy-3'-hydroxy-3'3methylbutyl)coumarin
Itcmdb Generated
ITX-INGREDIENT-78617ACEE7CCITX-INGREDIENT-B3833D4BDE58
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78494
Jx
2.36391
Jy
2.49477
Bic
0.79601
Cic
0.60737
Phi
4.58302
Sic
0.86171
Log D
2.08
Sc 0
21
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
2.08
Chi 0
15.621
Chi 1
9.86272
Chi 2
9.45859
Pmi X
169.71
Energy
29.82
Sc 3 C
10
Sc 3 P
40
Zagreb
108
Chi 3 C
2.40453
Chi 3 P
7.17258
Chi V 0
12.6741
Chi V 1
6.71414
Chi V 2
5.50129
Kappa 1
17.3554
Kappa 2
7.05078
Kappa 3
4.05
Sc 3 Ch
0
Version
v2
Alog P Mr
79.426
Chi 3 Ch
0
Dipole X
4.5887
Dipole Y
4.06415
Dipole Z
0.06215
Iac Mean
1.40515
Is Chiral
0
Suppress
0
Admet Bbb
-0.538
Chi V 3 C
1.1836
Chi V 3 P
3.53149
Es Sum D O
11.499
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
4
Hbd Count
0
Iac Total
57.6114
Jurs Rasa
0.74406
Jurs Rncg
0.21029
Jurs Rncs
7.93154
Jurs Rpcg
0.3802
Jurs Rpcs
3.76505
Jurs Rpsa
0.25593
Jurs Sasa
469.054
Jurs Tasa
349.005
Jurs Tpsa
120.049
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
79.91
Shadow Xz
43.0964
Shadow Yz
35.8092
Shadow Nu
2.24273
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5426.mol2
Reference
1291
Chi V 3 Ch
0
Dipole Mag
6.13003
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
10.17
Es Sum Ss O
16.044
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8513
Kappa 2 Am
6.07166
Kappa 3 Am
3.38539
Num Chains
6
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
3.64
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.578
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.081
Es Sum Dss C
-0.422
Es Sum S Ch3
6.442
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-100.485
Jurs Dpsa 3
50.7704
Jurs Fnsa 1
0.60711
Jurs Fnsa 2
-1.11935
Jurs Fnsa 3
-0.08838
Jurs Fpsa 1
0.39288
Jurs Fpsa 2
0.30014
Jurs Fpsa 3
0.01986
Jurs Pnsa 1
284.77
Jurs Pnsa 2
-525.035
Jurs Pnsa 3
-41.4507
Jurs Ppsa 1
184.284
Jurs Ppsa 3
9.31968
Jurs Wnsa 1
133.572
Jurs Wnsa 2
-246.27
Jurs Wnsa 3
-19.4426
Jurs Wpsa 1
86.4394
Jurs Wpsa 3
4.37143
Num Pi Bonds
0
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
0.368
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.457
Es Sum Sss Nh
0
Es Sum Ssss C
-1.031
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.08
Admet Ext Ppb
-0.053222
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
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 Fragments
1
Num Hydrogens
20
Num Ring Bonds
11
Organic Count
21
Rad Of Gyration
2.90907
Shadow Xyfrac
0.64888
Shadow Xzfrac
0.62641
Shadow Yzfrac
0.65214
Strain Energy
23.15
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
292.131
Molecular Sasa
488.006
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4216
Shadow Ylength
9.91409
Shadow Zlength
5.53859
Admet Bbb Level
3
Molecular Savol
426.519
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.0421
Admet Solubility
-2.89
Minimized Energy
6.67
Molecular Weight
292.130
Molecular Volume
244.55
Molecular Weight
292.327
Num Macro Chains
0
Molecular Formula
C16H20O5
Molecular Formula
C16H20O5
Molecular Formula
C16H20O5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.486
Admet Ext Hepatotoxic
-1.0651
Admet Unknown Alog P98
0
Molecular Surface Area
321.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.198
Admet Ext Ppb Applicability#Md
12.6573
Fda Maximum Daily Dose (Fdamdd)
0.206
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.4147
Admet Ext Ppb Applicability#Mdpvalue
0.016897
Molecular Fractional Polar Surface Area
0.202
Admet Ext Hepatotoxic Applicability#Md
12.8111
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
4e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.855