ITCMDBv1
IngredientID 20048

Gerberinol i

C21H16O6

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20048
Core Entity Id
25462
Source Entity Count
1
Preferred Name
Gerberinol i
Name En
Pubchem Id
54714260
Smiles Canonical
CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC3=C(C4=C(C=CC=C4OC3=O)C)O
Molecular Formula
C21H16O6
Molecular Weight
364.3530
Inchikey
JUCUEMBIORWHSB-UHFFFAOYSA-N
Inchi
InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3
Isomeric Smiles
CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC3=C(C4=C(C=CC=C4OC3=O)C)O
Cas Id
Ob Score
Mol Logp
3.5182
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.5280
Polar Surface Area
93.0600
Molecular Volume
278.8500
Alogp
3.7610

Names

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

Name
Gerberinol I
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gerberinol I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gerberinol I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gerberinol i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gerberinol i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gerberinol i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-3-[(2-hydroxy-5-methyl-4-oxochromen-3-yl)methyl]-5-methylchromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-hydroxy-3-[(2-hydroxy-5-methyl-4-oxochromen-3-yl)methyl]-5-methylchromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy-5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3'-Methylenebis(4-hydroxy-5-methyl-2H-1-benzopyran-2-one)
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one]
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 9CI
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
4-HYDROXY-3-[(4-HYDROXY-5-METHYL-2-OXOCHROMEN-3-YL)METHYL]-5-METHYLCHROMEN-2-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-HYDROXY-3-[(4-HYDROXY-5-METHYL-2-OXOCHROMEN-3-YL)METHYL]-5-METHYLCHROMEN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-Methyl-3-((5-methyl-4-oxidanyl-2-oxidanylidene-chromen-3-yl)methyl)-4-oxidanyl-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-3-((5-methyl-4-oxidanyl-2-oxidanylidene-chromen-3-yl)methyl)-4-oxidanyl-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
84153-78-6
Role
alias
Source
HERB_v2
Preferred
No
Name
84153-78-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
84153-78-6
Role
alias
Source
TCMBank
Preferred
No
Name
84153-78-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSVT0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVT0
Role
alias
Source
SymMap_v2
Preferred
No
Name
Gerberinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gerberinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Gerberinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Gerberinol
Role
alias
Source
TCMBank
Preferred
No
Name
TDS3W7Z5QY
Role
alias
Source
itcmdb_public
Preferred
No
Name
TDS3W7Z5QY
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-TDS3W7Z5QY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-TDS3W7Z5QY
Role
alias
Source
HERB_v2
Preferred
No
Name
Gerberinol 1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gerberinol 1
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

2-hydroxy-3-[(2-hydroxy-5-methyl-4-oxochromen-3-yl)methyl]-5-methylchromen-4-one2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy-5-methyl-3,3'-Methylenebis(4-hydroxy-5-methyl-2H-1-benzopyran-2-one)3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one]3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 9CI4-HYDROXY-3-[(4-HYDROXY-5-METHYL-2-OXOCHROMEN-3-YL)METHYL]-5-METHYLCHROMEN-2-ONE4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one5-Methyl-3-((5-methyl-4-oxidanyl-2-oxidanylidene-chromen-3-yl)methyl)-4-oxidanyl-chromen-2-one84153-78-6AC1NSVT0GerberinolTDS3W7Z5QYUNII-TDS3W7Z5QYGerberinol 1

Cross References

Trusted external identifiers retained for this final record.

Cas
84153-78-6
Herb
HBIN027552HBIN027551
Npass
NPC30069
Tcmid
8332
Sym Map
SMIT15525
Tcm Id
4109
Pub Chem
54714260
Tcmbank
TCMBANKIN047616TCMBANKIN004142
Etcm Ingredient
Gerberinol I
Itcmdb Generated
ITX-INGREDIENT-4E29EBFAC82C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.39359
Jx
1.78017
Jy
1.85884
Bic
0.63766
Cic
1.36129
Phi
4.12829
Sic
0.7137
Log D
2.397
Sc 0
27
Sc 1
30
Sc 2
45
Type
Other ingredients
Alog P
3.761
Chi 0
19.2922
Chi 1
12.8799
Chi 2
12.1989
In Ch I
InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3
Mol Wt
364.3530000000001
Pmi X
151.921
Energy
61.57
Sc 3 C
12
Sc 3 P
64
Smiles
CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC3=C(C4=C(C=CC=C4OC3=O)C)O
Zagreb
150
Chi 3 C
2.15543
Chi 3 P
10.7917
Chi V 0
14.6986
Chi V 1
8.36709
Chi V 2
6.50623
Kappa 1
20.28
Kappa 2
8.02469
Kappa 3
3.65625
Mol Log P
3.518240000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
98.701
Chi 3 Ch
0
Dipole X
1.83583
Dipole Y
3.17867
Dipole Z
0.02471
Iac Mean
1.43211
In Ch Ikey
JUCUEMBIORWHSB-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.48
Chi V 3 C
0.90343
Chi V 3 P
4.76608
Es Sum D O
24.763
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
4
Hbd Count
2
Iac Total
61.5809
Jurs Rasa
0.70429
Jurs Rncg
0.16062
Jurs Rncs
4.68111
Jurs Rpcg
0.25138
Jurs Rpcs
1.5179
Jurs Rpsa
0.2957
Jurs Sasa
523.656
Jurs Tasa
368.811
Jurs Tpsa
154.846
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
98.2827
Shadow Xz
55.2239
Shadow Yz
28.2481
Shadow Nu
3.3686
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/3313.mol2
Reference
77, 921, 1121
Chi V 3 Ch
0
Dipole Mag
3.67081
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
21.295
Es Sum Ss O
10.575
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5106
Kappa 2 Am
6.36549
Kappa 3 Am
2.75482
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
10.142
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.751
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.269
Es Sum S Ch3
3.549
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-380.19
Jurs Dpsa 3
64.8898
Jurs Fnsa 1
0.86301
Jurs Fnsa 2
-1.9324
Jurs Fnsa 3
-0.11054
Jurs Fpsa 1
0.13698
Jurs Fpsa 2
0.16167
Jurs Fpsa 3
0.01337
Jurs Pnsa 1
451.923
Jurs Pnsa 2
-1011.91
Jurs Pnsa 3
-57.8843
Jurs Ppsa 1
71.7333
Jurs Ppsa 3
7.00553
Jurs Wnsa 1
236.652
Jurs Wnsa 2
-529.895
Jurs Wnsa 3
-30.3115
Jurs Wpsa 1
37.5636
Jurs Wpsa 3
3.66849
Num Pi Bonds
0
Admet Psa 2 D
94.092
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
-0.309
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
6
Num H Donors
2
Admet Alog P98
3.761
Admet Ext Ppb
3.25852
Drug Likeness
0.528
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
6
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
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
22
Organic Count
27
Rad Of Gyration
4.07384
Shadow Xyfrac
0.76172
Shadow Xzfrac
0.71502
Shadow Yzfrac
0.7375
Strain Energy
54.04
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
364.095
Molecular Sasa
541.279
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1298
Shadow Ylength
7.99922
Shadow Zlength
4.78827
Admet Bbb Level
2
Isomeric Smiles
CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC3=C(C4=C(C=CC=C4OC3=O)C)O
Molecular Savol
481.018
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.25159
Admet Solubility
-4.929
Canonical Smiles
CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC3=C(C4=C(C=CC=C4OC3=O)C)O
Herb Alias Names
GerberinolTDS3W7Z5QYUNII-TDS3W7Z5QY84153-78-63,3'-Methylenebis(4-hydroxy-5-methyl-2H-1-benzopyran-2-one)2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy-5-methyl-5-Methyl-3-((5-methyl-4-oxidanyl-2-oxidanylidene-chromen-3-yl)methyl)-4-oxidanyl-chromen-2-one4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one]4-hydroxy-3-((4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl)-5-methyl-2H-chromen-2-one
Minimized Energy
7.53
Molecular Weight
364.090
Molecular Volume
278.85
Molecular Weight
364.3 g/mol
Molecule Formula
C21H16O6
Num Macro Chains
0
Molecular Formula
C21H16O6
Molecular Formula
C21H16O6
Molecular Formula
C21H16O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
153.394
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.359
Admet Ext Hepatotoxic
1.9529
Admet Unknown Alog P98
0
Molecular Surface Area
343.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
93.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.283
Admet Ext Ppb Applicability#Md
10.5787
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6447
Admet Ext Ppb Applicability#Mdpvalue
0.699876
Molecular Fractional Polar Surface Area
0.27
Admet Ext Hepatotoxic Applicability#Md
11.9187
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006241
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000225
Quantitative Estimate Of Drug Likeness（Qed）
0.528