ITCMDBv1
IngredientID 5080

3'-o-methylorobol

C16H12O6

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Herb: 7Ingredient: 1Target: 12Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5080
Core Entity Id
8838
Source Entity Count
1
Preferred Name
3'-o-methylorobol
Name En
Pubchem Id
5319744
Smiles Canonical
COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
Molecular Formula
C16H12O6
Molecular Weight
300.2660
Inchikey
ZMFBGWWGXBNJAC-UHFFFAOYSA-N
Inchi
InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
Isomeric Smiles
COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
Cas Id
36190-95-1
Ob Score
57.4090
Mol Logp
2.5854
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.6720
Polar Surface Area
96.2200
Molecular Volume
215.7400
Alogp
2.1240

Names

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

Name
3'-O-Methylorobol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-O-Methylorobol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-o-methylorobol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-o-methylorobol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3''''-O-Methylorobol
Role
alias
Source
HERB_v2
Preferred
No
Name
3''-METHOXYOROBOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
3''-METHOXYOROBOL
Role
alias
Source
HERB_v2
Preferred
No
Name
3''-O-METHYLOROBOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Methoxy-4',5,7-trihydroxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Methoxy-4',5,7-trihydroxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-o-methylorobol
Role
alias
Source
TCMBank
Preferred
No
Name
36190-95-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
36190-95-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-trihydroxy-3'-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-trihydroxy-3'-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxy-3-methoxy-phenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70032
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70032
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orobol-3'-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Orobol-3'-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
构棘;广布丁公藤;金雀花;金雀儿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU JI;GUANG BU DING GONG TENG;JIN QUE ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Expanse Erycibe*;Scotch Broom
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3''''-O-Methylorobol3''-METHOXYOROBOL3''-O-METHYLOROBOL3'-Methoxy-4',5,7-trihydroxyisoflavone36190-95-15,7,4'-trihydroxy-3'-methoxyisoflavone5,7-dihydroxy-3-(4-hydroxy-3-methoxy-phenyl)chromen-4-one5,7-dihydroxy-3-(4-hydroxy-3-methoxy-phenyl)chromone5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-chromenone5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-oneCHEBI:70032Orobol-3'-methyl ether构棘;广布丁公藤;金雀花;金雀儿GOU JI;GUANG BU DING GONG TENG;JIN QUE ERExpanse Erycibe*;Scotch Broom

Cross References

Trusted external identifiers retained for this final record.

Cas
36190-95-1
Herb
HBIN009359
Npass
NPC254702
Tcmid
14630
Tcmsp
MOL003389
Sym Map
SMIT05468
Pub Chem
5319744
Tcmbank
TCMBANKIN033221TCMBANKIN052622
Itcmdb Generated
ITX-INGREDIENT-C9C7939952C8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.75444
Jx
2.00242
Jy
2.10448
Bic
0.75088
Cic
0.70499
Phi
3.61229
Sic
0.84191
Log D
1.922
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.124
Chi 0
15.853
Chi 1
10.5072
Chi 2
9.71035
In Ch I
InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
Mol Wt
300.266
Pmi X
100.948
Cas Id
36190-95-1
Energy
31.07
Sc 3 C
9
Sc 3 P
48
Smiles
COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
Zagreb
118
Chi 3 C
1.69972
Chi 3 P
8.36683
Chi V 0
11.5305
Chi V 1
6.35855
Chi V 2
4.70316
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.29861
Mol Log P
2.585400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.285
Chi 3 Ch
0
Dipole X
2.62537
Dipole Y
0.92816
Dipole Z
7e-05
Iac Mean
1.48365
In Ch Ikey
ZMFBGWWGXBNJAC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
57.40957.40900257.40900238
Suppress
0
Tcm Name
构棘;广布丁公藤;金雀花;金雀儿
Admet Bbb
-1.042
Chi V 3 C
0.59051
Chi V 3 P
3.33227
Es Sum D O
12.54
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.4444
Jurs Rasa
0.56254
Jurs Rncg
0.1684
Jurs Rncs
8.80543
Jurs Rpcg
0.22126
Jurs Rpcs
1.7101
Jurs Rpsa
0.43745
Jurs Sasa
458.542
Jurs Tasa
257.95
Jurs Tpsa
200.592
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
82.4774
Shadow Xz
42.4079
Shadow Yz
22.3571
Shadow Nu
4.44818
Tcm Name2
GOU JI;GUANG BU DING GONG TENG;JIN QUE ER
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5795.mol2
Reference
1487, 3025, 4095
Chi V 3 Ch
0
Dipole Mag
2.78461
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
28.888
Es Sum Ss O
10.328
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.48898
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.74
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.122
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.231
Es Sum Dss C
-0.252
Es Sum S Ch3
1.399
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-183.685
Jurs Dpsa 3
78.9427
Jurs Fnsa 1
0.70029
Jurs Fnsa 2
-1.50005
Jurs Fnsa 3
-0.15147
Jurs Fpsa 1
0.2997
Jurs Fpsa 2
0.27152
Jurs Fpsa 3
0.0207
Jurs Pnsa 1
321.113
Jurs Pnsa 2
-687.832
Jurs Pnsa 3
-69.4508
Jurs Ppsa 1
137.428
Jurs Ppsa 3
9.49193
Jurs Wnsa 1
147.244
Jurs Wnsa 2
-315.4
Jurs Wnsa 3
-31.8461
Jurs Wpsa 1
63.0167
Jurs Wpsa 3
4.35245
Num Pi Bonds
0
Tcm Name En
Expanse Erycibe*;Scotch Broom
Admet Psa 2 D
97.607
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
3
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
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
2.124
Admet Ext Ppb
-3.54039
Drug Likeness
0.672
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
1
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
12
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.44011
Shadow Xyfrac
0.66527
Shadow Xzfrac
0.82456
Shadow Yzfrac
0.80216
Strain Energy
32.75
Es Count Ss Ch2
0
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
300.063
Molecular Sasa
469.597
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1253
Shadow Ylength
8.19652
Shadow Zlength
3.40032
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
Molecular Savol
419.58
Molecule Weight
300.28
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.54408
Admet Solubility
-2.974
Canonical Smiles
COC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
Herb Alias Names
36190-95-13''-METHOXYOROBOLCHEBI:70032Orobol-3'-methyl ether5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one5,7,4'-trihydroxy-3'-methoxyisoflavone3'-Methoxy-4',5,7-trihydroxyisoflavone3''''-O-Methylorobol3''-O-METHYLOROBOL
Minimized Energy
-1.68
Molecular Volume
215.74
Molecular Weight
300.26
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.385
Admet Ext Hepatotoxic
-0.693225
Admet Unknown Alog P98
0
Molecular Surface Area
282.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
10.0896
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6198
Admet Ext Ppb Applicability#Mdpvalue
0.882073
Molecular Fractional Polar Surface Area
0.34
Admet Ext Hepatotoxic Applicability#Md
8.5296
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00657
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.691284