ITCMDBv1
IngredientID 8318

7-demethylsuberosin

C14H14O3

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Herb: 7Ingredient: 1Target: 9Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8318
Core Entity Id
12416
Source Entity Count
1
Preferred Name
7-demethylsuberosin
Name En
Pubchem Id
5316525
Smiles Canonical
CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C
Molecular Formula
C14H14O3
Molecular Weight
230.2630
Inchikey
FIDUIAPDSKSUGO-UHFFFAOYSA-N
Inchi
InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
Isomeric Smiles
CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C
Cas Id
21422-04-8
Ob Score
41.1898
Mol Logp
3.0073
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.6370
Polar Surface Area
46.5300
Molecular Volume
185.2100
Alogp
3.5140

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
7-Demethylsuberosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Demethylsuberosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-Demethylsuberosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-demethylsuberosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-demethylsuberosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21422-04-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
21422-04-8
Role
alias
Source
TCMBank
Preferred
No
Name
21422-04-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one,7-hydroxy-6-(3-methyl-2-buten-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
6-(3,3-dimethylallyl)-7-hydroxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-demethylsuberosin
Role
alias
Source
TCMBank
Preferred
No
Name
7-demethylsuberosine
Role
alias
Source
TCMBank
Preferred
No
Name
7-demethylsuberosine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-demethylsuberosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-(3-methylbut-2-enyl)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6-(3-methylbut-2-enyl)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-prenyl-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-prenylcoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
9336AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUCZ
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028111784
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50292574
Role
alias
Source
TCMBank
Preferred
No
Name
BEN267
Role
alias
Source
TCMBank
Preferred
No
Name
C18083
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69042
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69042
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69042
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL502689
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502689
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL502689
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90175695
Role
alias
Source
TCMBank
Preferred
No
Name
Demethylsuberosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Demethylsuberosin
Role
alias
Source
TCMBank
Preferred
No
Name
Demethylsuberosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCULE-4721059845
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001461
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-742-280
Role
alias
Source
TCMBank
Preferred
No
Name
NP-008276
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4773171
Role
alias
Source
TCMBank
Preferred
No
Name
SDM71QIW25
Role
alias
Source
HERB_v2
Preferred
No
Name
SDM71QIW25
Role
alias
Source
TCMBank
Preferred
No
Name
SDM71QIW25
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SDM71QIW25
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-SDM71QIW25
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-SDM71QIW25
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC12153561
Role
alias
Source
TCMBank
Preferred
No
Name
小夏密柑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus tamurana
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
demethylsuberosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

21422-04-82H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-butenyl)-2H-1-Benzopyran-2-one,7-hydroxy-6-(3-methyl-2-buten-1-yl)-6-(3,3-dimethylallyl)-7-hydroxycoumarin7-demethylsuberosine7-hydroxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one7-hydroxy-6-(3-methylbut-2-enyl)-2-chromenone7-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one7-hydroxy-6-(3-methylbut-2-enyl)coumarin7-hydroxy-6-prenyl-1-benzopyran-2-one7-hydroxy-6-prenylcoumarin9336AFAC1NSUCZAKOS028111784BDBM50292574BEN267C18083CHEBI:69042CHEMBL502689DTXSID90175695DemethylsuberosinMCULE-4721059845MEGxp0_001461MolPort-001-742-280NP-008276SCHEMBL4773171SDM71QIW25UNII-SDM71QIW25ZINC12153561小夏密柑Citrus tamurana苦蔘Sophora flavescens2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
21422-04-8
Herb
HBIN013157
Npass
NPC93219
Tcmid
5097
Tcmsp
MOL006592
Sym Map
SMIT08187SMIT14983
Pub Chem
5316525
Tcmbank
TCMBANKIN019290TCMBANKIN052439TCMBANKIN018653
Etcm Ingredient
7-Demethylsuberosin
Itcmdb Generated
ITX-INGREDIENT-676FC65B2D0CITX-INGREDIENT-C39535D98F69ITX-INGREDIENT-A701E1B30DA3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.45482
Jx
2.30302
Jy
2.38
Bic
0.75351
Cic
0.63264
Phi
3.2205
Sic
0.84522
Log D
3.131
Sc 0
17
Sc 1
18
Sc 2
25
Alog P
3.514
Chi 0
12.4138
Chi 1
8.05855
Chi 2
7.61834
In Ch I
InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
Mol Wt
230.263
Pmi X
45.815
Cas Id
21422-04-8
Energy
22.2
Sc 3 C
6
Sc 3 P
30
Smiles
CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C
Zagreb
86
37 Flag
37
Chi 3 C
1.43262
Chi 3 P
5.60162
Chi V 0
9.85756
Chi V 1
5.45184
Chi V 2
4.25877
C Count
14
Kappa 1
13.4321
Kappa 2
5.76
Kappa 3
3.48444
Mol Log P
3.007300000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.56
Chi 3 Ch
0
Dipole X
-0.12737
Dipole Y
8.04738
Dipole Z
0.00083
Iac Mean
1.36191
In Ch Ikey
FIDUIAPDSKSUGO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.1898341.1898300541.19
Suppress
1
Tcm Name
小夏密柑
Admet Bbb
0.188
Chi V 3 C
0.64565
Chi V 3 P
2.55081
Es Sum D O
11.036
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
2
Hbd Count
1
Iac Total
42.2193
Jurs Rasa
0.72253
Jurs Rncg
0.28655
Jurs Rncs
10.5005
Jurs Rpcg
0.60369
Jurs Rpcs
5.68647
Jurs Rpsa
0.27746
Jurs Sasa
413.163
Jurs Tasa
298.526
Jurs Tpsa
114.637
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.3231
Shadow Xz
40.1227
Shadow Yz
18.5095
Shadow Nu
4.18508
Tcm Name2
Citrus tamurana
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/2140.mol2
Reference
2, 3058, 5048
Chi V 3 Ch
0
Dipole Mag
8.04839
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
9.821
Es Sum Ss O
4.992
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.766
Kappa 2 Am
4.6531
Kappa 3 Am
2.69693
Num Hdonors
1
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
3.331
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.215
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.121
Es Sum Dss C
0.789
Es Sum S Ch3
4.022
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-289.985
Jurs Dpsa 3
45.1115
Jurs Fnsa 1
0.85093
Jurs Fnsa 2
-1.0706
Jurs Fnsa 3
-0.09855
Jurs Fpsa 1
0.14906
Jurs Fpsa 2
0.07172
Jurs Fpsa 3
0.01063
Jurs Pnsa 1
351.574
Jurs Pnsa 2
-442.33
Jurs Pnsa 3
-40.717
Jurs Ppsa 1
61.5892
Jurs Ppsa 3
4.39444
Jurs Wnsa 1
145.258
Jurs Wnsa 2
-182.754
Jurs Wnsa 3
-16.8228
Jurs Wpsa 1
25.4464
Jurs Wpsa 3
1.81562
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
47.046
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.669
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
3
Num H Donors
1
Admet Alog P98
3.514
Admet Ext Ppb
0.083429
Drug Likeness
0.637
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
3
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
11
Organic Count
17
Rad Of Gyration
2.98582
Shadow Xyfrac
0.68055
Shadow Xzfrac
0.8287
Shadow Yzfrac
0.7716
Strain Energy
21.27
Es Count Ss Ch2
1
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
230.094
Molecular Sasa
422.392
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2347
Shadow Ylength
7.05271
Shadow Zlength
3.40128
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C
Molecular Savol
373.404
Molecule Weight
230.28
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.426397
Admet Solubility
-3.942
Canonical Smiles
CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O)C
Herb Alias Names
Demethylsuberosin21422-04-87-hydroxy-6-(3-methylbut-2-enyl)chromen-2-one7-demethylsuberosineSDM71QIW25CHEBI:690422H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-butenyl)-UNII-SDM71QIW25CHEMBL502689
Minimized Energy
0.93
Molecular Weight
230.090
Molecular Volume
185.21
Molecular Weight
230.26
Molecule Formula
C14H14O3
Num Macro Chains
0
Molecular Formula
C14H14O3
Molecular Formula
C14H14O3
Molecular Formula
C14H14O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
8187.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.405
Admet Ext Hepatotoxic
-0.703138
Admet Unknown Alog P98
0
Molecular Surface Area
242.08
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
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.201
Admet Ext Ppb Applicability#Md
11.5554
Fda Maximum Daily Dose (Fdamdd)
0.608
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4895
Admet Ext Ppb Applicability#Mdpvalue
0.226368
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
12.036
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000008
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00014
Quantitative Estimate Of Drug Likeness（Qed）
0.637