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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7182
- Core Entity Id
- 11165
- Source Entity Count
- 1
- Preferred Name
- 5-o-methylvisamminol
- Name En
- Pubchem Id
- 441970
- Smiles Canonical
- CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)OC
- Molecular Formula
- C16H18O5
- Molecular Weight
- 290.3150
- Inchikey
- DGFLRNOCLJGHLY-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1
- Isomeric Smiles
- CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O)OC
- Cas Id
- Ob Score
- 37.9901
- Mol Logp
- 2.1844
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9180
- Polar Surface Area
- 64.9900
- Molecular Volume
- 237.6900
- Alogp
- 2.0150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-O-Methylvisamminol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-O-Methylvisamminol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-o-methylvisamminol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-o-methylvisamminol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-o-methylvisamminol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3-dihydrofuro(3,2-g)chromen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-(2-Hydroxypropan-2-yl)-4-methoxy-7-methyl-2H-furo[3,2-g]chromen-5(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-(2-Hydroxypropan-2-yl)-4-methoxy-7-methyl-2H-furo[3,2-g]chromen-5(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-O-Methylvisamminol
Role
alias
Source
TCMBank
Preferred
No
Name
5H-Furo[3,2-g][1]benzopyran-5-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-7-methyl-, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Furo[3,2-g][1]benzopyran-5-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-7-methyl-, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Furo[3,2-g][1]benzopyran-5-one,2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-7-methyl-, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
80681-42-1
Role
alias
Source
HERB_v2
Preferred
No
Name
80681-42-1
Role
alias
Source
TCMBank
Preferred
No
Name
80681-42-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C12
Role
alias
Source
TCMBank
Preferred
No
Name
C09016
Role
alias
Source
HERB_v2
Preferred
No
Name
C09016
Role
alias
Source
TCMBank
Preferred
No
Name
C09016
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2110
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2110
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2110
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331695
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10331695
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10331695
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK02000028
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK13110002
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4740689
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4740689
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4740689
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC4097844
Role
alias
Source
TCMBank
Preferred
No
Name
FANG FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Divaricate Saposhnikovia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3-dihydrofuro(3,2-g)chromen-5-one(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one(S)-2-(2-Hydroxypropan-2-yl)-4-methoxy-7-methyl-2H-furo[3,2-g]chromen-5(3H)-one5H-Furo[3,2-g][1]benzopyran-5-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-7-methyl-, (2S)-5H-Furo[3,2-g][1]benzopyran-5-one,2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-7-methyl-, (2S)-80681-42-1AC1L9C12C09016CHEBI:2110DTXSID10331695LMPK02000028LMPK13110002SCHEMBL4740689ZINC4097844FANG FENGDivaricate Saposhnikovia
Cross References
Trusted external identifiers retained for this final record.
Cas
80681-42-1
Herb
HBIN011869
Npass
NPC306149
Tcmid
14804
Tcmsp
MOL011753
Sym Map
SMIT01513SMIT12612
Tcm Id
24370
Pub Chem
441970
Tcmbank
TCMBANKIN032180TCMBANKIN054360
Etcm Ingredient
5-O-Methylvisamminol
Itcmdb Generated
ITX-INGREDIENT-122E8D086151ITX-INGREDIENT-0A927FAC0736
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72565
Jx
2.03447
Jy
2.14853
Bic
0.77498
Cic
0.66666
Phi
3.25526
Sic
0.84821
Log D
2.015
Sc 0
21
Sc 1
23
Sc 2
36
Alog P
2.015
Chi 0
15.3614
Chi 1
9.80787
Chi 2
10.1574
In Ch I
InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1
Mol Wt
290.315
Pmi X
116.039
Energy
57.55
Sc 3 C
12
Sc 3 P
48
Smiles
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)OC
Zagreb
118
Chi 3 C
2.75135
Chi 3 P
7.77609
Chi V 0
12.5194
Chi V 1
6.84335
Chi V 2
5.94522
Kappa 1
15.879
Kappa 2
5.57098
Kappa 3
2.8125
Mol Log P
2.184419999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.435
Chi 3 Ch
0
Dipole X
-2.03777
Dipole Y
5.58088
Dipole Z
1.93848
Iac Mean
1.42211
In Ch Ikey
DGFLRNOCLJGHLY-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
37.9900618
Suppress
1
Tcm Name
防风
Admet Bbb
-0.558
Chi V 3 C
1.35036
Chi V 3 P
3.80968
Es Sum D O
12.227
Es Sum T N
0
E Adj Equ
303.619
E Adj Mag
444.235
Hba Count
4
Hbd Count
0
Iac Total
55.4624
Jurs Rasa
0.76804
Jurs Rncg
0.21998
Jurs Rncs
8.29667
Jurs Rpcg
0.22069
Jurs Rpcs
1.75903
Jurs Rpsa
0.23195
Jurs Sasa
461.009
Jurs Tasa
354.077
Jurs Tpsa
106.932
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.6886
Shadow Xz
45.3834
Shadow Yz
32.324
Shadow Nu
2.55786
Tcm Name2
FANG FENG
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5903.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
6.24951
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
10.138
Es Sum Ss O
16.848
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.4091
Kappa 2 Am
4.74427
Kappa 3 Am
2.32011
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.701
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.727
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.444
Es Sum Dss C
0.395
Es Sum S Ch3
6.638
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-93.8894
Jurs Dpsa 3
49.0582
Jurs Fnsa 1
0.60183
Jurs Fnsa 2
-1.06072
Jurs Fnsa 3
-0.08885
Jurs Fpsa 1
0.39816
Jurs Fpsa 2
0.34808
Jurs Fpsa 3
0.01757
Jurs Pnsa 1
277.449
Jurs Pnsa 2
-489
Jurs Pnsa 3
-40.9577
Jurs Ppsa 1
183.56
Jurs Ppsa 3
8.10051
Jurs Wnsa 1
127.907
Jurs Wnsa 2
-225.434
Jurs Wnsa 3
-18.8819
Jurs Wpsa 1
84.6228
Jurs Wpsa 3
3.73441
Num Pi Bonds
0
Tcm Name En
Divaricate Saposhnikovia
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
0.491
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.381
Es Sum Sss Nh
0
Es Sum Ssss C
-0.983
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.015
Admet Ext Ppb
-4.04843
Drug Likeness
0.918
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
1
Es Count Dss C
2
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
15
Organic Count
21
Rad Of Gyration
2.72902
Shadow Xyfrac
0.61979
Shadow Xzfrac
0.63779
Shadow Yzfrac
0.65123
Strain Energy
26.23
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
290.115
Molecular Sasa
461.078
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.491
Shadow Ylength
9.41068
Shadow Zlength
5.27432
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=O)C2=C(C3=C(C=C2O1)O[C@@H](C3)C(C)(C)O)OC
Molecular Savol
403.686
Molecule Weight
290.34
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.80461
Admet Solubility
-3.36
Canonical Smiles
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)OC
Herb Alias Names
80681-42-1(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one5H-Furo[3,2-g][1]benzopyran-5-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-7-methyl-, (2S)-DTXSID10331695(S)-2-(2-Hydroxypropan-2-yl)-4-methoxy-7-methyl-2H-furo[3,2-g]chromen-5(3H)-one(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3-dihydrofuro(3,2-g)chromen-5-oneC09016CHEBI:2110SCHEMBL4740689
Minimized Energy
31.32
Molecular Weight
426.150
Molecular Volume
237.69
Molecular Weight
290.31 g/mol
Molecule Formula
C16H18O5
Num Macro Chains
0
Molecular Formula
C20H26O10
Molecular Formula
C16H18O5
Molecular Formula
C16H18O5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1513.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.786
Admet Ext Hepatotoxic
-0.871327
Admet Unknown Alog P98
0
Molecular Surface Area
299.86
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
64.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
11.5236
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9925
Admet Ext Ppb Applicability#Mdpvalue
0.238744
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
12.781
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000005
Quantitative Estimate Of Drug Likeness（Qed）
0.429