ITCMDBv1
IngredientID 36397

Vertia flavone

C16H12O5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36397
Core Entity Id
43650
Source Entity Count
1
Preferred Name
Vertia flavone
Name En
Pubchem Id
5315202
Smiles Canonical
COC1=C2C(=CC(=C1)O)OC(=CC2=O)C3=CC=C(C=C3)O
Molecular Formula
C16H12O5
Molecular Weight
284.2670
Inchikey
YQABHAHJGSNVQR-UHFFFAOYSA-N
Inchi
InChI=1S/C16H12O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
Isomeric Smiles
COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)O
Cas Id
Ob Score
Mol Logp
2.8798
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.7560
Polar Surface Area
75.9900
Molecular Volume
205.7900
Alogp
2.6360

Names

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

Name
Vertia flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vertia flavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vertia flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vertia flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Genistein-5-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Genistein-5-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
29376-68-9
Role
alias
Source
HERB_v2
Preferred
No
Name
29376-68-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-o-methylapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-o-methylapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL182265
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL182265
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC719158
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC719158
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2874033
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2874033
Role
alias
Source
HERB_v2
Preferred
No
Name
Thevetiaflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
Thevetiaflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
apigenin-5-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
apigenin-5-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄花夹竹桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA JIA ZHU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Oleander
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Genistein-5-methyl ether29376-68-94H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-5-o-methylapigenin7-hydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-oneCHEMBL182265NSC719158SCHEMBL2874033Thevetiaflavoneapigenin-5-methyl ether黄花夹竹桃HUANG HUA JIA ZHU TAOYellow Oleander

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047862
Npass
NPC47815
Tcmid
22410
Pub Chem
5315202
Tcmbank
TCMBANKIN022821TCMBANKIN054720
Etcm Ingredient
Vertia flavone
Itcmdb Generated
ITX-INGREDIENT-801A80176CF5ITX-INGREDIENT-5F5195CF8B9B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.63041
Jx
1.99293
Jy
2.08964
Bic
0.73279
Cic
0.7619
Phi
3.40385
Sic
0.82653
Log D
1.878
Sc 0
21
Sc 1
23
Sc 2
33
Alog P
2.636
Chi 0
14.9828
Chi 1
10.0797
Chi 2
9.31105
In Ch I
InChI=1S/C16H12O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
Mol Wt
284.267
Pmi X
101.908
Energy
30.8
Sc 3 C
8
Sc 3 P
44
Smiles
COC1=C2C(=CC(=C1)O)OC(=CC2=O)C3=CC=C(C=C3)O
Zagreb
112
Chi 3 C
1.59083
Chi 3 P
7.68755
Chi V 0
11.1606
Chi V 1
6.22537
Chi V 2
4.54294
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.3471
Mol Log P
2.879800000000002
Sc 3 Ch
0
Alog P Mr
76.897
Chi 3 Ch
0
Dipole X
4.53226
Dipole Y
-1.79353
Dipole Z
0.00047
Iac Mean
1.44957
In Ch Ikey
YQABHAHJGSNVQR-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
黄花夹竹桃
Admet Bbb
-0.554
Chi V 3 C
0.5306
Chi V 3 P
3.15099
Es Sum D O
12.259
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.64464
Jurs Rncg
0.19714
Jurs Rncs
10.4771
Jurs Rpcg
0.25021
Jurs Rpcs
1.99428
Jurs Rpsa
0.35535
Jurs Sasa
454.092
Jurs Tasa
292.73
Jurs Tpsa
161.362
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.973
Shadow Xz
42.6481
Shadow Yz
23.71
Shadow Nu
4.44176
Tcm Name2
HUANG HUA JIA ZHU TAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/8848.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.87423
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
18.948
Es Sum Ss O
10.767
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.50558
Num Hdonors
2
Num Chains
5
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
9.006
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.497
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.355
Es Sum Dss C
0.08
Es Sum S Ch3
1.418
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.133
Jurs Dpsa 3
67.3718
Jurs Fnsa 1
0.70054
Jurs Fnsa 2
-1.28254
Jurs Fnsa 3
-0.13073
Jurs Fpsa 1
0.29945
Jurs Fpsa 2
0.23133
Jurs Fpsa 3
0.01764
Jurs Pnsa 1
318.113
Jurs Pnsa 2
-582.39
Jurs Pnsa 3
-59.3596
Jurs Ppsa 1
135.979
Jurs Ppsa 3
8.01229
Jurs Wnsa 1
144.452
Jurs Wnsa 2
-264.459
Jurs Wnsa 3
-26.9547
Jurs Wpsa 1
61.7471
Jurs Wpsa 3
3.63831
Num Pi Bonds
0
Tcm Name En
Yellow Oleander
Admet Psa 2 D
76.791
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
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
5
Num H Donors
2
Admet Alog P98
2.636
Admet Ext Ppb
-0.552842
Drug Likeness
0.756
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
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.27869
Shadow Xyfrac
0.6
Shadow Xzfrac
0.8304
Shadow Yzfrac
0.79012
Strain Energy
32.89
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
284.068
Molecular Sasa
459.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1036
Shadow Ylength
8.82491
Shadow Zlength
3.40036
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)O
Molecular Savol
410.448
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.470163
Admet Solubility
-3.437
Canonical Smiles
COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=C(C=C3)O)O
Herb Alias Names
Thevetiaflavone29376-68-97-hydroxy-2-(4-hydroxyphenyl)-5-methoxychromen-4-oneapigenin-5-methyl ether4H-1-Benzopyran-4-one, 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-5-o-methylapigeninNSC7191582-Genistein-5-methyl etherCHEMBL182265SCHEMBL2874033
Minimized Energy
-2.09
Molecular Weight
284.070
Molecular Volume
205.79
Molecular Weight
284.263
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.898
Admet Ext Hepatotoxic
0.785503
Admet Unknown Alog P98
0
Molecular Surface Area
270.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
10.8823
Fda Maximum Daily Dose (Fdamdd)
0.628
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5168
Admet Ext Ppb Applicability#Mdpvalue
0.548302
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
9.31735
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008105
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.305894
Quantitative Estimate Of Drug Likeness（Qed）
0.756