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Herb: 3Ingredient: 1Target: 13Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4625
- Core Entity Id
- 8331
- Source Entity Count
- 1
- Preferred Name
- 3-methoxyherbacetin
- Name En
- Pubchem Id
- 5319442
- Smiles Canonical
- COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O
- Molecular Formula
- C16H12O7
- Molecular Weight
- 316.2650
- Inchikey
- GEZRDCGMQPFDMN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O7/c1-22-16-13(21)11-9(18)6-10(19)12(20)15(11)23-14(16)7-2-4-8(17)5-3-7/h2-6,17-20H,1H3
- Isomeric Smiles
- COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O
- Cas Id
- Ob Score
- 23.5040
- Mol Logp
- 2.2910
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4230
- Polar Surface Area
- 116.4500
- Molecular Volume
- 225.3500
- Alogp
- 1.8560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methoxyherbacetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Methoxyherbacetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methoxyherbacetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxyherbacetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methoxyherbacetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-Methylherbacetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylherbacetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylherbacetin
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxyherbacetin
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8,4'-Tetrahydroxy-3-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8,4'-Tetrahydroxy-3-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8,4'-Tetrahydroxy-3-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8-trihydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8-trihydroxy-2-(4-hydroxyphenyl)-3-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8-trihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY3G
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12113152
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12113152
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12113152
Role
alias
Source
itcmdb_public
Preferred
No
Name
麻黄(草麻黄)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ephedra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Methylherbacetin5,7,8,4'-Tetrahydroxy-3-methoxyflavone5,7,8-trihydroxy-2-(4-hydroxyphenyl)-3-methoxy-4-chromenone5,7,8-trihydroxy-2-(4-hydroxyphenyl)-3-methoxy-chromone5,7,8-trihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-oneAC1NSY3GLMPK12113152麻黄(草麻黄)MA HUANGChinese Ephedra
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008833
Npass
NPC208683
Tcmid
13940
Tcmsp
MOL011457
Sym Map
SMIT12350SMIT16505
Tcm Id
243358054
Pub Chem
5319442
Tcmbank
TCMBANKIN011236TCMBANKIN052813
Etcm Ingredient
3-Methoxyherbacetin
Itcmdb Generated
ITX-INGREDIENT-AE485692B279ITX-INGREDIENT-91C328A108C0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.65399
Jx
2.1327
Jy
2.25755
Bic
0.72436
Cic
0.86956
Phi
3.82182
Sic
0.80776
Log D
0.728
Sc 0
23
Sc 1
25
Sc 2
37
Alog P
1.856
Chi 0
16.7232
Chi 1
10.9348
Chi 2
10.1413
In Ch I
InChI=1S/C16H12O7/c1-22-16-13(21)11-9(18)6-10(19)12(20)15(11)23-14(16)7-2-4-8(17)5-3-7/h2-6,17-20H,1H3
Mol Wt
316.265
Pmi X
174.594
Energy
38.26
Sc 3 C
10
Sc 3 P
52
Smiles
COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O
Zagreb
124
Chi 3 C
1.831
Chi 3 P
8.98209
Chi V 0
11.9003
Chi V 1
6.51788
Chi V 2
4.80798
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.25443
Mol Log P
2.291000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.197
Chi 3 Ch
0
Dipole X
-0.08408
Dipole Y
5.68602
Dipole Z
0.00017
Iac Mean
1.51011
In Ch Ikey
GEZRDCGMQPFDMN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.50423.5044449523.504445
Suppress
1
Tcm Name
麻黄(草麻黄)
Chi V 3 C
0.60949
Chi V 3 P
3.39159
Es Sum D O
12.517
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
52.8539
Jurs Rasa
0.53643
Jurs Rncg
0.14269
Jurs Rncs
7.43058
Jurs Rpcg
0.19086
Jurs Rpcs
1.33687
Jurs Rpsa
0.46356
Jurs Sasa
472.756
Jurs Tasa
253.603
Jurs Tpsa
219.154
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.9569
Shadow Xz
38.9993
Shadow Yz
28.1248
Shadow Nu
4.08536
Tcm Name2
MA HUANG
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5399.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.68664
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
38.687
Es Sum Ss O
10.576
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5036
Kappa 2 Am
5.66979
Kappa 3 Am
2.47091
Num Hdonors
4
Num Chains
7
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
6.592
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.081
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.891
Es Sum S Ch3
1.263
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-161.187
Jurs Dpsa 3
88.6619
Jurs Fnsa 1
0.67047
Jurs Fnsa 2
-1.69587
Jurs Fnsa 3
-0.16532
Jurs Fpsa 1
0.32952
Jurs Fpsa 2
0.38595
Jurs Fpsa 3
0.02222
Jurs Pnsa 1
316.972
Jurs Pnsa 2
-801.73
Jurs Pnsa 3
-78.1542
Jurs Ppsa 1
155.784
Jurs Ppsa 3
10.5077
Jurs Wnsa 1
149.85
Jurs Wnsa 2
-379.023
Jurs Wnsa 3
-36.9479
Jurs Wpsa 1
73.648
Jurs Wpsa 3
4.96755
Num Pi Bonds
0
Tcm Name En
Chinese Ephedra
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
0
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
1.856
Admet Ext Ppb
-6.45785
Drug Likeness
0.423
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
0
Es Count Dss C
3
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
7
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.29216
Shadow Xyfrac
0.61126
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.80769
Strain Energy
34.32
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
316.058
Molecular Sasa
476.98
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8935
Shadow Ylength
10.2391
Shadow Zlength
3.4008
Admet Bbb Level
4
Isomeric Smiles
COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O
Molecular Savol
425.834
Molecule Weight
316.28
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.96333
Admet Solubility
-2.924
Canonical Smiles
COC1=C(OC2=C(C1=O)C(=CC(=C2O)O)O)C3=CC=C(C=C3)O
Herb Alias Names
3-Methylherbacetin5,7,8,4'-Tetrahydroxy-3-methoxyflavoneLMPK12113152
Minimized Energy
3.94
Molecular Weight
316.060
Molecular Volume
225.35
Molecular Weight
316.26 g/mol
Num Macro Chains
0
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
12350.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.818
Admet Ext Hepatotoxic
1.33224
Admet Unknown Alog P98
0
Molecular Surface Area
293.12
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
0.414
Admet Ext Ppb Applicability#Md
11.0726
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2076
Admet Ext Ppb Applicability#Mdpvalue
0.449071
Molecular Fractional Polar Surface Area
0.397
Admet Ext Hepatotoxic Applicability#Md
9.69774
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001874
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.164525
Quantitative Estimate Of Drug Likeness（Qed）
0.423