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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36511
- Core Entity Id
- 43776
- Source Entity Count
- 1
- Preferred Name
- Visamminol
- Name En
- Pubchem Id
- 5315249
- Smiles Canonical
- CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)O
- Molecular Formula
- C15H16O5
- Molecular Weight
- 276.2880
- Inchikey
- LJSWMDKKEBOERP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)17)5-12(20-10)15(2,3)18/h4,6,12,17-18H,5H2,1-3H3
- Isomeric Smiles
- CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)O
- Cas Id
- 492-52-4
- Ob Score
- 50.0115
- Mol Logp
- 1.8814
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8310
- Polar Surface Area
- 75.9900
- Molecular Volume
- 222.9400
- Alogp
- 1.7890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Visamminol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-visamminol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Visamminol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Visamminol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Visamminol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
visamminol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
兴安升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XING AN SHENG MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Bugbane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dihydro-4-hydroxy-2-7-methyl-5h-furo[3,2-g][1]benzopyran-5-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,3-dihydro-4-hydroxy-2-7-methyl-5h-furo[3,2-g][1]benzopyran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2H-furo[3,2-g]chromen-5(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2H-furo[3,2-g]chromen-5(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
492-52-4
Role
alias
Source
HERB_v2
Preferred
No
Name
492-52-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
492-52-4
Role
alias
Source
TCMBank
Preferred
No
Name
492-52-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Furo(3,2-g)(1)benzopyran-5-one, 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Furo(3,2-g)(1)benzopyran-5-one, 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSSV1
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSSV1
Role
alias
Source
TCMBank
Preferred
No
Name
C17838
Role
alias
Source
TCMBank
Preferred
No
Name
C17838
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK8I8620
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8I8620
Role
alias
Source
SymMap_v2
Preferred
No
Name
QG0CYI2V83
Role
alias
Source
itcmdb_public
Preferred
No
Name
QG0CYI2V83
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15536844
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL15536844
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-QG0CYI2V83
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-QG0CYI2V83
Role
alias
Source
HERB_v2
Preferred
No
Name
Visamminol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Visamminol
Role
alias
Source
TCMBank
Preferred
No
Name
Visammiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Visammiol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-visamminol兴安升麻XING AN SHENG MADahurian Bugbane2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one2,3-dihydro-4-hydroxy-2-7-methyl-5h-furo[3,2-g][1]benzopyran-5-one4-Hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2H-furo[3,2-g]chromen-5(3H)-one4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one492-52-45H-Furo(3,2-g)(1)benzopyran-5-one, 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-AC1NSSV1C17838CTK8I8620QG0CYI2V83SCHEMBL15536844UNII-QG0CYI2V83Visammiol
Cross References
Trusted external identifiers retained for this final record.
Cas
492-52-4
Herb
HBIN048006HBIN048007
Npass
NPC183683
Tcmid
22514
Tcmsp
MOL012078
Sym Map
SMIT00841
Tcm Id
15801158021580316524224
Pub Chem
5315249
Tcmbank
TCMBANKIN004623TCMBANKIN020469TCMBANKIN057553
Etcm Ingredient
Visamminol
Itcmdb Generated
ITX-INGREDIENT-849DB51C1253ITX-INGREDIENT-CFBCFC32667E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54144
Jx
2.00509
Jy
2.1087
Bic
0.7448
Cic
0.78048
Phi
2.84548
Sic
0.81941
Log D
1.789
Sc 0
20
Sc 1
22
Sc 2
35
Type
Other ingredients
Alog P
1.789
Chi 0
14.6543
Chi 1
9.26987
Chi 2
9.94439
In Ch I
InChI=1S/C15H16O5/c1-7-4-9(16)13-11(19-7)6-10-8(14(13)17)5-12(20-10)15(2,3)18/h4,6,12,17-18H,5H2,1-3H3
Mol Wt
276.288
Pmi X
85.3859
Cas Id
492-52-4
Energy
36.88
Sc 3 C
12
Sc 3 P
46
Smiles
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)Oc12c(O[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])O[H])C1([H])[H])c([H])c3c(C(=O)C([H])=C(C([H])([H])[H])O3)c2O[H]
Zagreb
114
Chi 3 C
2.80771
Chi 3 P
7.54282
Chi V 0
11.5583
Chi V 1
6.45458
Chi V 2
5.76058
Kappa 1
14.9174
Kappa 2
5.0253
Kappa 3
2.60302
Mol Log P
1.881419999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.666
Chi 3 Ch
0
Dipole X
-2.28818
Dipole Y
5.316
Dipole Z
0.03111
Iac Mean
1.44178
In Ch Ikey
LJSWMDKKEBOERP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
50.0115137550.01151450.012
Suppress
0
Tcm Name
兴安升麻
Admet Bbb
-0.816
Chi V 3 C
1.35523
Chi V 3 P
3.62705
Es Sum D O
11.988
Es Sum T N
0
E Adj Equ
288.576
E Adj Mag
429.05
Hba Count
3
Hbd Count
1
Iac Total
51.9043
Jurs Rasa
0.67444
Jurs Rncg
0.21854
Jurs Rncs
8.85136
Jurs Rpcg
0.23297
Jurs Rpcs
1.51925
Jurs Rpsa
0.32555
Jurs Sasa
439.044
Jurs Tasa
296.111
Jurs Tpsa
142.933
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
72.111
Shadow Xz
46.7435
Shadow Yz
27.1974
Shadow Nu
2.50111
Tcm Name2
XING AN SHENG MA
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/8898.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.78762
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
20.328
Es Sum Ss O
11.134
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.4529
Kappa 2 Am
4.23027
Kappa 3 Am
2.12198
Num Hdonors
2
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
1.601
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.339
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.344
Es Sum Dss C
0.189
Es Sum S Ch3
4.965
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.06
Jurs Dpsa 3
58.7176
Jurs Fnsa 1
0.70733
Jurs Fnsa 2
-1.25486
Jurs Fnsa 3
-0.12167
Jurs Fpsa 1
0.29266
Jurs Fpsa 2
0.24235
Jurs Fpsa 3
0.01207
Jurs Pnsa 1
310.552
Jurs Pnsa 2
-550.938
Jurs Pnsa 3
-53.417
Jurs Ppsa 1
128.492
Jurs Ppsa 3
5.30054
Jurs Wnsa 1
136.346
Jurs Wnsa 2
-241.886
Jurs Wnsa 3
-23.4524
Jurs Wpsa 1
56.4136
Jurs Wpsa 3
2.32717
Num Pi Bonds
0
Tcm Name En
Dahurian Bugbane
Admet Psa 2 D
76.791
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.355
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.462
Es Sum Sss Nh
0
Es Sum Ssss C
-1.037
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
1.789
Admet Ext Ppb
-4.65939
Drug Likeness
0.831
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
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
16
Num Ring Bonds
15
Organic Count
20
Rad Of Gyration
2.71201
Shadow Xyfrac
0.67391
Shadow Xzfrac
0.6237
Shadow Yzfrac
0.63571
Strain Energy
22.84
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
276.1
Molecular Sasa
434.528
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6911
Shadow Ylength
7.81557
Shadow Zlength
5.47398
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)O
Molecular Savol
382
Molecule Weight
276.31
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.65491
Admet Solubility
-2.855
Canonical Smiles
CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)O)O
Herb Alias Names
492-52-4Visammiol2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-oneQG0CYI2V83UNII-QG0CYI2V834-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one5H-Furo(3,2-g)(1)benzopyran-5-one, 2,3-dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-4-Hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2H-furo[3,2-g]chromen-5(3H)-one2,3-Dihydro-4-hydroxy-2-(1-hydroxy-1-methylethyl)-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one
Minimized Energy
14.04
Molecular Weight
276.100
Molecular Volume
222.94
Molecular Weight
0276.28276.285
Molecule Formula
C15H16O5
Num Macro Chains
0
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Molecular Formula
C15H16O5
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.158
Admet Ext Hepatotoxic
-0.730801
Admet Unknown Alog P98
0
Molecular Surface Area
275.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.291
Admet Ext Ppb Applicability#Md
11.996
Fda Maximum Daily Dose (Fdamdd)
0.159
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.0598
Admet Ext Ppb Applicability#Mdpvalue
0.095542
Molecular Fractional Polar Surface Area
0.275
Admet Ext Hepatotoxic Applicability#Md
13.2012
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000001
Quantitative Estimate Of Drug Likeness（Qed）
0.831