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Herb: 11Ingredient: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29319
- Core Entity Id
- 35774
- Source Entity Count
- 1
- Preferred Name
- Penduletin
- Name En
- Pubchem Id
- 5320462
- Smiles Canonical
- COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3190
- Inchikey
- YSXFFLGRZJWNFM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC
- Cas Id
- Ob Score
- 24.9563
- Mol Logp
- 2.8970
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7510
- Polar Surface Area
- 94.4500
- Molecular Volume
- 260.6700
- Alogp
- 2.3070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Penduletin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Penduletin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Penduletin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
penduletin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(4-Hydroxyphenyl)-3,6,7-trimethoxy-5-hydroxy-4H-1-benzopyran-4-one (penduletin)
Role
alias
Source
TCMBank
Preferred
No
Name
3,6,7-TRIMETHYL-6-HYDROXYKAEMPFEROL
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6,7-TRIMETHYL-6-HYDROXYKAEMPFEROL
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,4''-dihydroxy-3,6,7-trimethoxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
5,4'-Dihydroxy-3,6,7-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,4'-Dihydroxy-3,6,7-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,4'-Dihydroxy-3,6,7-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one #
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
569-80-2
Role
alias
Source
HERB_v2
Preferred
No
Name
569-80-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
569-80-2
Role
alias
Source
TCMBank
Preferred
No
Name
6-Hydroxykaempferol 3,6,7-trimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxykaempferol 3,6,7-trimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSZHZ
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948446
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50338973
Role
alias
Source
TCMBank
Preferred
No
Name
BG01632786
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL165509
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL165509
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL165509
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK1H1732
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00205437
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00205437
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00205437
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12112874
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-035-705-982
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2217068
Role
alias
Source
TCMBank
Preferred
No
Name
W1676
Role
alias
Source
TCMBank
Preferred
No
Name
YSXFFLGRZJWNFM-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14644952
Role
alias
Source
TCMBank
Preferred
No
Name
penduletin
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.
2-(4-Hydroxyphenyl)-3,6,7-trimethoxy-5-hydroxy-4H-1-benzopyran-4-one (penduletin)3,6,7-TRIMETHYL-6-HYDROXYKAEMPFEROL4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-5,4''-dihydroxy-3,6,7-trimethoxyflavanone5,4'-Dihydroxy-3,6,7-trimethoxyflavone5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one5-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one #5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4-chromenone5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-chromone5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one569-80-26-Hydroxykaempferol 3,6,7-trimethyl etherAC1NSZHZAKOS032948446BDBM50338973BG01632786CHEMBL165509CTK1H1732DTXSID00205437LMPK12112874MolPort-035-705-982SCHEMBL2217068W1676YSXFFLGRZJWNFM-UHFFFAOYSA-NZINC14644952黄花蒿HUANG HUA HAOSweet Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
569-80-2
Herb
HBIN039099
Npass
NPC101830
Tcmid
16789
Tcmsp
MOL007416
Sym Map
SMIT01558SMIT08857
Tcm Id
102671026810269169821982
Pub Chem
5320462
Tcmbank
TCMBANKIN023973TCMBANKIN051454
Itcmdb Generated
ITX-INGREDIENT-9DECB8883DC0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70346
Jx
2.09691
Jy
2.23294
Bic
0.72202
Cic
0.94039
Phi
4.77593
Sic
0.79749
Log D
1.882
Sc 0
25
Sc 1
27
Sc 2
39
Alog P
2.307
Chi 0
18.1375
Chi 1
12.0108
Chi 2
10.5234
In Ch I
InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3
Mol Wt
344.319
Pmi X
183.128
Energy
47.35
Sc 3 C
10
Sc 3 P
56
Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC
Zagreb
132
Chi 3 C
1.69293
Chi 3 P
9.57832
Chi V 0
13.8224
Chi V 1
7.29542
Chi V 2
5.17425
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.70408
Mol Log P
2.897000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.735
Chi 3 Ch
0
Dipole X
2.99316
Dipole Y
3.92156
Dipole Z
1e-05
Iac Mean
1.48657
In Ch Ikey
YSXFFLGRZJWNFM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.95628864
Suppress
1
Tcm Name
黄花蒿
Admet Bbb
-0.939
Chi V 3 C
0.59824
Chi V 3 P
3.79345
Es Sum D O
12.818
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
5
Hbd Count
2
Iac Total
60.9495
Jurs Rasa
0.70428
Jurs Rncg
0.14403
Jurs Rncs
7.50026
Jurs Rpcg
0.17697
Jurs Rpcs
1.23958
Jurs Rpsa
0.29571
Jurs Sasa
522.979
Jurs Tasa
368.327
Jurs Tpsa
154.652
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
97.0941
Shadow Xz
45.6811
Shadow Yz
30.9912
Shadow Nu
4.74528
Tcm Name2
HUANG HUA HAO
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/6684.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.93333
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
19.838
Es Sum Ss O
21.292
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4336
Kappa 2 Am
6.84874
Kappa 3 Am
2.89146
Num Hdonors
2
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
7.555
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.513
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.447
Es Sum S Ch3
4.095
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
13.6921
Jurs Dpsa 3
70.4584
Jurs Fnsa 1
0.4869
Jurs Fnsa 2
-1.22012
Jurs Fnsa 3
-0.1046
Jurs Fpsa 1
0.51309
Jurs Fpsa 2
0.64812
Jurs Fpsa 3
0.03013
Jurs Pnsa 1
254.643
Jurs Pnsa 2
-638.096
Jurs Pnsa 3
-54.699
Jurs Ppsa 1
268.336
Jurs Ppsa 3
15.7594
Jurs Wnsa 1
133.173
Jurs Wnsa 2
-333.711
Jurs Wnsa 3
-28.6065
Jurs Wpsa 1
140.334
Jurs Wpsa 3
8.24184
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood
Admet Psa 2 D
94.652
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
4
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
2
Admet Alog P98
2.307
Admet Ext Ppb
-2.96752
Drug Likeness
0.751
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
3
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
16
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.31808
Shadow Xyfrac
0.54232
Shadow Xzfrac
0.83264
Shadow Yzfrac
0.82142
Strain Energy
39.24
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
344.09
Molecular Sasa
530.081
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.135
Shadow Ylength
11.0959
Shadow Zlength
3.40021
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC
Molecular Savol
469.206
Molecule Weight
344.34
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.30812
Admet Solubility
-3.468
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)OC
Herb Alias Names
569-80-25-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one5,4'-Dihydroxy-3,6,7-trimethoxyflavoneCHEMBL165509DTXSID002054375-Hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxy-5,4'-Dihydroxy-3,6,7-trimethoxyflavone6-Hydroxykaempferol 3,6,7-trimethyl ether3,6,7-TRIMETHYL-6-HYDROXYKAEMPFEROL
Minimized Energy
8.11
Molecular Volume
260.67
Molecular Weight
344.3 g/mol
Molecule Formula
C18H16O7
Num Macro Chains
0
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1558.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
138.616
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.867
Admet Ext Hepatotoxic
0.763417
Admet Unknown Alog P98
0
Molecular Surface Area
341.25
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
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
94.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.261
Admet Ext Ppb Applicability#Md
10.7277
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2066
Admet Ext Ppb Applicability#Mdpvalue
0.62766
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
9.2164
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01497
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.351489