ITCMDBv1
IngredientID 6551

5,6,7,3',4'-pentahydroxy-3-methoxyflavone

C16H12O8

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6551
Core Entity Id
10460
Source Entity Count
1
Preferred Name
5,6,7,3',4'-pentahydroxy-3-methoxyflavone
Name En
Pubchem Id
5320475
Smiles Canonical
COC1=C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC(=C(C=C3)O)O
Molecular Formula
C16H12O8
Molecular Weight
332.2640
Inchikey
QZAXKZRZMAXPSF-UHFFFAOYSA-N
Inchi
InChI=1S/C16H12O8/c1-23-16-14(22)11-10(5-9(19)12(20)13(11)21)24-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3
Isomeric Smiles
COC1=C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC(=C(C=C3)O)O
Cas Id
Ob Score
Mol Logp
1.9966
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.4490
Polar Surface Area
136.6800
Molecular Volume
232.5500
Alogp
1.6140

Names

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

Name
5,6,7,3',4'-Pentahydroxy-3-Methoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,6,7,3',4'-Pentahydroxy-3-methoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6,7,3',4'-pentahydroxy-3-methoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,6,7,3',4'-pentahydroxy-3-methoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6,7,3',4'-pentahydroxy-3-methoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5,6,7-Pentahydroxy-3-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5,6,7-Pentahydroxy-3-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5,6,7-Pentahydroxy-3-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
64190-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
64190-88-1
Role
alias
Source
TCMBank
Preferred
No
Name
64190-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSZIK
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50412299
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50412299
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50412299
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:168270
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168270
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL478439
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL478439
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL478439
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70136885
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70136885
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70214394
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70214394
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70214394
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12112984
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetagetin 3-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetagetin 3-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetagetin 3-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxychromen-4-one3',4',5,6,7-Pentahydroxy-3-methoxyflavone4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxy-64190-88-1AC1NSZIKBDBM50412299CHEBI:168270CHEMBL478439DTXCID70136885DTXSID70214394LMPK12112984Quercetagetin 3-methyl ether黄花蒿HUANG HUA HAOSweet Wormwood

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011091
Npass
NPC214138
Tcmid
16838
Sym Map
SMIT17134
Pub Chem
5320475
Tcmbank
TCMBANKIN002509TCMBANKIN056903
Etcm Ingredient
5,6,7,3',4'-Pentahydroxy-3-methoxyflavone
Itcmdb Generated
ITX-INGREDIENT-C783239E25E3ITX-INGREDIENT-C37146C15159

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.56977
Jx
2.11948
Jy
2.24953
Bic
0.70168
Cic
1.01518
Phi
4.03231
Sic
0.77858
Log D
0.96
Sc 0
24
Sc 1
26
Sc 2
39
Type
Other ingredients
Alog P
1.614
Chi 0
17.5935
Chi 1
11.3454
Chi 2
10.6271
In Ch I
InChI=1S/C16H12O8/c1-23-16-14(22)11-10(5-9(19)12(20)13(11)21)24-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3
Mol Wt
332.2640000000001
Pmi X
151.519
Energy
38.42
Sc 3 C
11
Sc 3 P
55
Smiles
COC1=C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC(=C(C=C3)O)O
Zagreb
130
Chi 3 C
2.00106
Chi 3 P
9.67586
Chi V 0
12.2702
Chi V 1
6.65816
Chi V 2
4.96309
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.35999
Mol Log P
1.996600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
81.891
Chi 3 Ch
0
Dipole X
1.58188
Dipole Y
3.07069
Dipole Z
-0.00015
Iac Mean
1.53049
In Ch Ikey
QZAXKZRZMAXPSF-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
黄花蒿
Chi V 3 C
0.6633
Chi V 3 P
3.5112
Es Sum D O
12.54
Es Sum T N
0
E Adj Equ
348.78
E Adj Mag
490.261
Hba Count
3
Hbd Count
5
Iac Total
55.0977
Jurs Rasa
0.4631
Jurs Rncg
0.12699
Jurs Rncs
5.98723
Jurs Rpcg
0.17118
Jurs Rpcs
1.19899
Jurs Rpsa
0.53689
Jurs Sasa
489.207
Jurs Tasa
226.552
Jurs Tpsa
262.655
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
89.8976
Shadow Xz
41.9937
Shadow Yz
26.8221
Shadow Nu
4.4017
Tcm Name2
HUANG HUA HAO
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/6702.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
3.4542
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
48.015
Es Sum Ss O
10.541
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4286
Kappa 2 Am
5.89068
Kappa 3 Am
2.57346
Num Hdonors
5
Num Chains
8
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
4.693
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.509
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.156
Es Sum S Ch3
1.207
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-162.18
Jurs Dpsa 3
103.248
Jurs Fnsa 1
0.66575
Jurs Fnsa 2
-1.87778
Jurs Fnsa 3
-0.18752
Jurs Fpsa 1
0.33424
Jurs Fpsa 2
0.4365
Jurs Fpsa 3
0.02353
Jurs Pnsa 1
325.693
Jurs Pnsa 2
-918.622
Jurs Pnsa 3
-91.7318
Jurs Ppsa 1
163.513
Jurs Ppsa 3
11.5157
Jurs Wnsa 1
159.331
Jurs Wnsa 2
-449.396
Jurs Wnsa 3
-44.8758
Jurs Wpsa 1
79.9917
Jurs Wpsa 3
5.63353
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood
Admet Psa 2 D
139.238
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
5
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
8
Num H Donors
5
Admet Alog P98
1.614
Admet Ext Ppb
-5.28486
Drug Likeness
0.449
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
8
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.48537
Shadow Xyfrac
0.61253
Shadow Xzfrac
0.82518
Shadow Yzfrac
0.80444
Strain Energy
34.53
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
332.053
Molecular Sasa
486.616
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9667
Shadow Ylength
9.80599
Shadow Zlength
3.4002
Admet Bbb Level
4
Isomeric Smiles
COC1=C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC(=C(C=C3)O)O
Molecular Savol
434.966
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.12201
Admet Solubility
-3.047
Canonical Smiles
COC1=C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC(=C(C=C3)O)O
Herb Alias Names
Quercetagetin 3-methyl ether64190-88-1CHEMBL4784393',4',5,6,7-Pentahydroxy-3-methoxyflavoneDTXSID702143942-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxychromen-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxy-DTXCID70136885CHEBI:168270BDBM50412299
Minimized Energy
3.89
Molecular Weight
332.050
Molecular Volume
232.55
Molecular Weight
332.26 g/mol
Num Macro Chains
0
Molecular Formula
C16H12O8
Molecular Formula
C16H12O8
Molecular Formula
C16H12O8
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
233.06
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.366
Admet Ext Hepatotoxic
0.844284
Admet Unknown Alog P98
0
Molecular Surface Area
304.41
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
136.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.478
Admet Ext Ppb Applicability#Md
11.678
Fda Maximum Daily Dose (Fdamdd)
0.156
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6388
Admet Ext Ppb Applicability#Mdpvalue
0.18224
Molecular Fractional Polar Surface Area
0.448
Admet Ext Hepatotoxic Applicability#Md
9.93496
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000708
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.103352
Quantitative Estimate Of Drug Likeness（Qed）
0.449