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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29186
- Core Entity Id
- 35627
- Source Entity Count
- 1
- Preferred Name
- Patuletin
- Name En
- Pubchem Id
- 5281678
- Smiles Canonical
- COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O
- Molecular Formula
- C16H12O8
- Molecular Weight
- 332.2640
- Inchikey
- JMIFIYIEXODVTO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
- Cas Id
- 519-96-0
- Ob Score
- 53.1140
- 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
- 237.6900
- Alogp
- 1.6140
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Patuletin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Patuletin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Patuletin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Patuletin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Patuletin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
旋覆花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Inula Britannica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XUAN FU HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4-benzopyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4-benzopyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7,3',4'-Pentahydroxy-6-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7,3',4'-Pentahydroxy-6-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
519-96-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
519-96-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxyquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxyquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-Methylquercetagetin
Role
alias
Source
HERB_v2
Preferred
No
Name
6-O-Methylquercetagetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
9BNM33N01N
Role
alias
Source
HERB_v2
Preferred
No
Name
9BNM33N01N
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-280-8
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-280-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetagetin 6-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetagetin 6-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9BNM33N01N
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9BNM33N01N
Role
alias
Source
itcmdb_public
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxyquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
C10118
Role
alias
Source
TCMBank
Preferred
No
Name
patuletin
Role
alias
Source
TCMBank
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.
旋覆花Inula BritannicaXUAN FU HUA2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4-benzopyrone3,5,7,3',4'-Pentahydroxy-6-methoxyflavone519-96-06-Methoxyquercetin6-O-Methylquercetagetin9BNM33N01NEINECS 208-280-8Quercetagetin 6-methyl etherUNII-9BNM33N01N9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4-chromenone2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chromen-4-one2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-chromoneC10118黄花蒿HUANG HUA HAOSweet Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
519-96-0
Herb
HBIN038952HBIN012537
Npass
NPC98661
Tcmid
16713
Tcmsp
MOL004112
Sym Map
SMIT06085
Tcm Id
1412021430141211475914760192091921021136
Pub Chem
5281678
Tcmbank
TCMBANKIN014672TCMBANKIN061662TCMBANKIN051967
Etcm Ingredient
Patuletin
Itcmdb Generated
ITX-INGREDIENT-8E5AA4FDC1ACITX-INGREDIENT-97FC0B372207ITX-INGREDIENT-B7F393E118BB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73643
Jx
2.07832
Jy
2.20485
Bic
0.73444
Cic
0.84852
Phi
4.03231
Sic
0.81493
Log D
0.311
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/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3
Mol Wt
332.264
Pmi X
135.317
Cas Id
519-96-0
Energy
39.13
Sc 3 C
11
Sc 3 P
55
Smiles
C1(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C(C(c3c(O1)c([H])c(O[H])c(OC([H])([H])[H])c3O[H])=O)O[H]
Zagreb
130
37 Flag
37
Chi 3 C
2.00106
Chi 3 P
9.6346
Chi V 0
12.2702
Chi V 1
6.65816
Chi V 2
4.96309
C Count
16
Kappa 1
18.7811
Kappa 2
7.31886
Kappa 3
3.35999
Mol Log P
1.996600000000001
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.891
Chi 3 Ch
0
Dipole X
-1.10043
Dipole Y
5.52623
Dipole Z
-0.00017
Iac Mean
1.53049
In Ch Ikey
JMIFIYIEXODVTO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
53.11453.11412117
Suppress
0
Tcm Name
旋覆花
Chi V 3 C
0.6633
Chi V 3 P
3.50969
Es Sum D O
12.355
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
0.46383
Jurs Rncg
0.12699
Jurs Rncs
5.87835
Jurs Rpcg
0.17099
Jurs Rpcs
1.1564
Jurs Rpsa
0.53616
Jurs Sasa
485.829
Jurs Tasa
225.344
Jurs Tpsa
260.485
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
89.8515
Shadow Xz
45.5977
Shadow Yz
23.8057
Shadow Nu
4.74197
Tcm Name2
Inula Britannica
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/旋覆花/Inula Britannica/structure/Patuletin.mol2
Reference
2, 1823, 1824, 1825
Chi V 3 Ch
0
Dipole Mag
5.63472
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
48.834
Es Sum Ss O
10.196
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
4.597
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.783
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.059
Es Sum S Ch3
1.19
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-160.251
Jurs Dpsa 3
101.305
Jurs Fnsa 1
0.66492
Jurs Fnsa 2
-1.87544
Jurs Fnsa 3
-0.18522
Jurs Fpsa 1
0.33507
Jurs Fpsa 2
0.43757
Jurs Fpsa 3
0.0233
Jurs Pnsa 1
323.04
Jurs Pnsa 2
-911.141
Jurs Pnsa 3
-89.983
Jurs Ppsa 1
162.789
Jurs Ppsa 3
11.3221
Jurs Wnsa 1
156.942
Jurs Wnsa 2
-442.659
Jurs Wnsa 3
-43.7163
Jurs Wpsa 1
79.0874
Jurs Wpsa 3
5.50062
Num Pi Bonds
0
Tcm Name En
XUAN FU HUA
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
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
-5.62122
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
3.23372
Shadow Xyfrac
0.62496
Shadow Xzfrac
0.83127
Shadow Yzfrac
0.78518
Strain Energy
34.75
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
332.053
Molecular Sasa
486.616
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1279
Shadow Ylength
8.91436
Shadow Zlength
3.40109
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
Molecular Savol
434.966
Molecule Weight
332.28
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.11245
Admet Solubility
-2.996
Canonical Smiles
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
Herb Alias Names
6-Methoxyquercetin519-96-0Quercetagetin 6-methyl ether2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-6-methoxy-4-benzopyroneUNII-9BNM33N01N9BNM33N01N6-O-MethylquercetagetinEINECS 208-280-83,5,7,3',4'-Pentahydroxy-6-methoxyflavone
Minimized Energy
4.38
Molecular Weight
332.050
Molecular Volume
237.69
Molecular Weight
332.262
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
-1.575
Admet Ext Hepatotoxic
0.492655
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
11.385
Fda Maximum Daily Dose (Fdamdd)
0.104
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5704
Admet Ext Ppb Applicability#Mdpvalue
0.297122
Molecular Fractional Polar Surface Area
0.448
Admet Ext Hepatotoxic Applicability#Md
9.37816
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000829
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.279888
Quantitative Estimate Of Drug Likeness（Qed）
0.449