ITCMDBv1
IngredientID 16656

Demethylwedelolactone

C15H8O7

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Herb: 5Ingredient: 1Target: 7Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16656
Core Entity Id
21684
Source Entity Count
1
Preferred Name
Demethylwedelolactone
Name En
Pubchem Id
5489605
Smiles Canonical
O=c1oc2cc(O)cc(O)c2c2c1[C@@H]1C=C(O)C(O)=C[C@@H]1O2
Molecular Formula
C15H8O7
Molecular Weight
300.2220
Inchikey
LUTYTNLPIUCKBJ-UHFFFAOYSA-N
Inchi
InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H
Isomeric Smiles
C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O
Cas Id
6468-55-9
Ob Score
72.1274
Mol Logp
2.5148
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
0
Drug Likeness
0.2900
Polar Surface Area
116.4500
Molecular Volume
211.9700
Alogp
0.6140

Names

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

Name
Demethylwedelolactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demethylwedelolactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Demethylwedelolactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demethylwedelolactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Demethylwedelolactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
墨旱莲; 蟛蜞菊; 小连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO HAN LIAN; PENG QI JU; XIAO LIAN QIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yerbadetajo; Chinese Wedelia; Erect St.John’swort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3,8,9-Tetrahydroxy-6H-benzofuro-[3,2-c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,8,9-Tetrahydroxy-6H-benzofuro[3,2-c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6468-55-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
6468-55-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,3,8,9-tetrahydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,3,8,9-tetrahydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00214968
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00214968
Role
alias
Source
itcmdb_public
Preferred
No
Name
Norwedelolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Norwedelolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
UXN2KXV8BB
Role
alias
Source
HERB_v2
Preferred
No
Name
UXN2KXV8BB
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,8,9-Tetrahydroxy-6H-benzofuro[3,2-c][1]benzopyran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,8,9-tetrahydroxy-6-benzofurano[3,2-c]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,8,9-tetrahydroxy-[1]benzoxolo[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,8,9-tetrahydroxybenzofurano[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,13,14-TETRAHYDROXY-8,17-DIOXATETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-1(10),2(7),3,5,11(16),12,14-HEPTAEN-9-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,13,14-tetrahydroxy-8,17-dioxatetracyclo[8.7.0.0(2),.0(1)(1),(1)]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
468D559
Role
alias
Source
TCMBank
Preferred
No
Name
4CH-024768
Role
alias
Source
TCMBank
Preferred
No
Name
9902AB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NURC5
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-65335
Role
alias
Source
TCMBank
Preferred
No
Name
AK120368
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015897135
Role
alias
Source
TCMBank
Preferred
No
Name
AX8245784
Role
alias
Source
TCMBank
Preferred
No
Name
BG01013426
Role
alias
Source
TCMBank
Preferred
No
Name
C15H8O7
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2089002
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0698755
Role
alias
Source
TCMBank
Preferred
No
Name
I07-0296
Role
alias
Source
TCMBank
Preferred
No
Name
KB-216382
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12090041
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-005-945-584
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3364302
Role
alias
Source
TCMBank
Preferred
No
Name
ST24036753
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14726530
Role
alias
Source
TCMBank
Preferred
No
Name
demethylwedelolacton
Role
alias
Source
TCMBank
Preferred
No
Name
desmethylwedelolactone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

墨旱莲; 蟛蜞菊; 小连翘MO HAN LIAN; PENG QI JU; XIAO LIAN QIAOYerbadetajo; Chinese Wedelia; Erect St.John’swort1,3,8,9-Tetrahydroxy-6H-benzofuro-[3,2-c]chromen-6-one1,3,8,9-Tetrahydroxy-6H-benzofuro[3,2-c]chromen-6-one1,3,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one6468-55-96H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,3,8,9-tetrahydroxy-DTXSID00214968NorwedelolactoneUXN2KXV8BB1,3,8,9-Tetrahydroxy-6H-benzofuro[3,2-c][1]benzopyran-6-one1,3,8,9-tetrahydroxy-6-benzofurano[3,2-c]chromenone1,3,8,9-tetrahydroxy-[1]benzoxolo[3,2-c]chromen-6-one1,3,8,9-tetrahydroxybenzofurano[3,2-c]chromen-6-one3,5,13,14-TETRAHYDROXY-8,17-DIOXATETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECA-1(10),2(7),3,5,11(16),12,14-HEPTAEN-9-ONE3,5,13,14-tetrahydroxy-8,17-dioxatetracyclo[8.7.0.0(2),.0(1)(1),(1)]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one468D5594CH-0247689902ABAC1NURC5AJ-65335AK120368AKOS015897135AX8245784BG01013426C15H8O7CHEMBL2089002FT-0698755I07-0296KB-216382LMPK12090041MolPort-005-945-584SCHEMBL3364302ST24036753ZINC14726530demethylwedelolactondesmethylwedelolactone

Cross References

Trusted external identifiers retained for this final record.

Cas
6468-55-9
Herb
HBIN023264HBIN001115HBIN023263HBIN023472
Tcmid
25145333215100
Tcmsp
MOL003378MOL003402
Sym Map
SMIT00333SMIT02436SMIT05458
Tcm Id
49835053105281052910530105311567619937
Pub Chem
5489605
Tcmbank
TCMBANKIN052791TCMBANKIN058090
Etcm Ingredient
Demethylwedelolactone
Itcmdb Generated
ITX-INGREDIENT-25A7C919CFC9ITX-INGREDIENT-4943E9A48E3A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.82306
Jx
1.83796
Jy
1.94229
Bic
0.76461
Cic
0.63636
Phi
2.72559
Sic
0.85729
Log D
-0.083
Sc 0
22
Sc 1
25
Sc 2
39
Type
Other ingredients
Alog P
0.614
Chi 0
15.5935
Chi 1
10.4524
Chi 2
10.4311
In Ch I
InChI=1S/C15H8O7/c16-5-1-9(19)13-11(2-5)22-15(20)12-6-3-7(17)8(18)4-10(6)21-14(12)13/h1-4,16-19H
Mol Wt
300.222
Pmi X
123.146
Cas Id
6468-55-9
Energy
53.73
Sc 3 C
11
Sc 3 P
56
Smiles
c1(O[H])c([H])c(O[H])c(C(O[C@@]([H])(C([H])=C(O[H])C(O[H])=C2[H])[C@@]23[H])=C3C(=O)O4)c4c1[H]
Zagreb
128
Chi 3 C
2.0592
Chi 3 P
8.96573
Chi V 0
10.9777
Chi V 1
6.46735
Chi V 2
5.18241
Kappa 1
15.5232
Kappa 2
5.52268
Kappa 3
2.42346
Mol Log P
2.5148
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.44
Chi 3 Ch
0
Dipole X
2.51735
Dipole Y
3.7974
Dipole Z
-3.75645
Iac Mean
1.51643
In Ch Ikey
LUTYTNLPIUCKBJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
72.1273539472.12735394;33.93907488
Suppress
0
Tcm Name
墨旱莲; 蟛蜞菊; 小连翘
Chi V 3 C
0.72926
Chi V 3 P
3.82358
Es Sum D O
12.186
Es Sum T N
0
E Adj Equ
339.377
E Adj Mag
490.261
Hba Count
3
Hbd Count
4
Iac Total
48.5259
Jurs Rasa
0.39877
Jurs Rncg
0.1521
Jurs Rncs
7.92051
Jurs Rpcg
0.2632
Jurs Rpcs
2.28859
Jurs Rpsa
0.60122
Jurs Sasa
443.956
Jurs Tasa
177.039
Jurs Tpsa
266.917
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
73.9429
Shadow Xz
49.9859
Shadow Yz
33.3557
Shadow Nu
2.33113
Tcm Name2
MO HAN LIAN; PENG QI JU; XIAO LIAN QIAO
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/2143.mol2
Reference
6, 2754, 2755, 2756, 2757, 2758, 2759, 2760
Chi V 3 Ch
0
Dipole Mag
5.90493
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
38.665
Es Sum Ss O
10.778
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5272
Kappa 2 Am
4.43276
Kappa 3 Am
1.85639
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.302
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.405
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.578
Es Sum Dss C
-1.127
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-279.718
Jurs Dpsa 3
96.8004
Jurs Fnsa 1
0.81502
Jurs Fnsa 2
-1.93291
Jurs Fnsa 3
-0.19855
Jurs Fpsa 1
0.18497
Jurs Fpsa 2
0.20877
Jurs Fpsa 3
0.01949
Jurs Pnsa 1
361.837
Jurs Pnsa 2
-858.124
Jurs Pnsa 3
-88.1434
Jurs Ppsa 1
82.1189
Jurs Ppsa 3
8.65707
Jurs Wnsa 1
160.64
Jurs Wnsa 2
-380.969
Jurs Wnsa 3
-39.1318
Jurs Wpsa 1
36.4572
Jurs Wpsa 3
3.84335
Num Pi Bonds
0
Tcm Name En
Yerbadetajo; Chinese Wedelia; Erect St.John’swort
Admet Psa 2 D
118.422
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.313
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
0.614
Admet Ext Ppb
-4.94432
Drug Likeness
0.29
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
5
Es Count S Ch3
0
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
7
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
3.24543
Shadow Xyfrac
0.58215
Shadow Xzfrac
0.582
Shadow Yzfrac
0.61218
Strain Energy
31.62
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
302.043
Molecular Sasa
431.953
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1496
Shadow Ylength
8.97658
Shadow Zlength
6.06981
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O
Molecular Savol
386.859
Molecule Weight
302.25
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.63495
Admet Solubility
-2.197
Canonical Smiles
C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O
Herb Alias Names
6468-55-9Norwedelolactone1,3,8,9-Tetrahydroxy-6H-benzofuro[3,2-c]chromen-6-oneUXN2KXV8BB1,3,8,9-tetrahydroxy-[1]benzofuro[3,2-c]chromen-6-one1,3,8,9-Tetrahydroxy-6H-benzofuro-[3,2-c]chromen-6-oneDTXSID002149686H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,3,8,9-tetrahydroxy-1,3,8,9-TETRAHYDROXY-6H-BENZOFURO(3,2-C)CHROMEN-6-ONE
Minimized Energy
22.11
Molecular Weight
302.040
Molecular Volume
211.97
Molecular Weight
302.236
Molecule Formula
C15H8O7
Num Macro Chains
0
Molecular Formula
C15H10O7
Molecular Formula
C15H10O7
Molecular Formula
C15H8O7
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.429
Admet Ext Hepatotoxic
1.74376
Admet Unknown Alog P98
0
Molecular Surface Area
252.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.457
Admet Ext Ppb Applicability#Md
12.9329
Fda Maximum Daily Dose (Fdamdd)
0.928
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.1378
Admet Ext Ppb Applicability#Mdpvalue
0.007037
Molecular Fractional Polar Surface Area
0.461
Admet Ext Hepatotoxic Applicability#Md
11.6052
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00076
Quantitative Estimate Of Drug Likeness（Qed）
0.404