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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30297
- Core Entity Id
- 36861
- Source Entity Count
- 1
- Preferred Name
- Podocarpusflavone b
- Name En
- Pubchem Id
- 5320646
- Smiles Canonical
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O
- Molecular Formula
- C32H22O10
- Molecular Weight
- 566.5180
- Inchikey
- GZTVUTQZSAZUIY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H22O10/c1-39-17-6-3-15(4-7-17)26-14-25(38)31-23(36)12-22(35)29(32(31)42-26)19-9-16(5-8-20(19)33)27-13-24(37)30-21(34)10-18(40-2)11-28(30)41-27/h3-14,33-36H,1-2H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.7400
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2030
- Polar Surface Area
- 151.9800
- Molecular Volume
- 403.3600
- Alogp
- 4.9600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Podocarpusflavone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Podocarpusflavone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
podocarpusflavone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23624-21-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
23624-21-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3''',8-Biflavone, 4''',5,'',7-tetrahydroxy-4',7''-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3''',8-Biflavone, 4''',5,'',7-tetrahydroxy-4',7''-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4''',7-Di-O-methylamentoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4''',7-Di-O-methylamentoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-2-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-2-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60178299
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60178299
Role
alias
Source
HERB_v2
Preferred
No
Name
Podocarpusflavon-B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Podocarpusflavon-B
Role
alias
Source
HERB_v2
Preferred
No
Name
putraflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
putraflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
罗汉松叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO HAN SONG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longleaf Podocarpus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
23624-21-73''',8-Biflavone, 4''',5,'',7-tetrahydroxy-4',7''-dimethoxy-4''',7-Di-O-methylamentoflavone4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-2-(4-methoxyphenyl)-5,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-oneDTXSID60178299Podocarpusflavon-Bputraflavone罗汉松叶LUO HAN SONG YELongleaf Podocarpus Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040353
Npass
NPC121649
Tcmid
17575
Pub Chem
5320646
Tcmbank
TCMBANKIN031027TCMBANKIN056983
Itcmdb Generated
ITX-INGREDIENT-0CC2FF3032B6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.90982
Jx
1.40546
Jy
1.47006
Bic
0.65411
Cic
1.48249
Phi
6.98685
Sic
0.72507
Log D
4.587
Sc 0
42
Sc 1
47
Sc 2
70
Alog P
4.96
Chi 0
29.706
Chi 1
20.1763
Chi 2
18.8901
In Ch I
InChI=1S/C32H22O10/c1-39-17-6-3-15(4-7-17)26-14-25(38)31-23(36)12-22(35)29(32(31)42-26)19-9-16(5-8-20(19)33)27-13-24(37)30-21(34)10-18(40-2)11-28(30)41-27/h3-14,33-36H,1-2H3
Mol Wt
566.5180000000004
Pmi X
573.319
Energy
82.04
Sc 3 C
18
Sc 3 P
99
Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O
Zagreb
234
Chi 3 C
3.26129
Chi 3 P
16.6051
Chi V 0
22.1665
Chi V 1
12.5401
Chi V 2
9.42383
Kappa 1
31.9611
Kappa 2
13.3878
Kappa 3
6.36669
Mol Log P
5.740000000000006
Sc 3 Ch
0
Alog P Mr
152.873
Chi 3 Ch
0
Dipole X
-0.27986
Dipole Y
-2.94145
Dipole Z
-0.00005
Iac Mean
1.44801
In Ch Ikey
GZTVUTQZSAZUIY-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
罗汉松叶
Chi V 3 C
1.16627
Chi V 3 P
6.90447
Es Sum D O
26.053
Es Sum T N
0
E Adj Equ
752.622
E Adj Mag
998.1
Hba Count
6
Hbd Count
4
Iac Total
92.6732
Jurs Rasa
0.66768
Jurs Rncg
0.09957
Jurs Rncs
1.28026
Jurs Rpcg
0.11831
Jurs Rpcs
0.9144
Jurs Rpsa
0.33231
Jurs Sasa
765.434
Jurs Tasa
511.069
Jurs Tpsa
254.365
Num Atoms
42
Num Bonds
47
Num Rings
6
Shadow Xy
156.265
Shadow Xz
56.9953
Shadow Yz
38.7051
Shadow Nu
5.80693
Tcm Name2
LUO HAN SONG YE
V Adj Equ
529.558
V Adj Mag
616.131
Mol2 Path
/TCM_database/2003_3d_all/6954.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.95473
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
42.692
Es Sum Ss O
22.351
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
27.545
Kappa 2 Am
10.6534
Kappa 3 Am
4.83127
Num Hdonors
4
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
6
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
14.701
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.259
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.398
Es Sum Dss C
-0.865
Es Sum S Ch3
2.925
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-157.271
Jurs Dpsa 3
107.996
Jurs Fnsa 1
0.60273
Jurs Fnsa 2
-2.18078
Jurs Fnsa 3
-0.11928
Jurs Fpsa 1
0.39726
Jurs Fpsa 2
0.64901
Jurs Fpsa 3
0.02181
Jurs Pnsa 1
461.353
Jurs Pnsa 2
-1669.24
Jurs Pnsa 3
-91.3002
Jurs Ppsa 1
304.081
Jurs Ppsa 3
16.6959
Jurs Wnsa 1
353.135
Jurs Wnsa 2
-1277.7
Jurs Wnsa 3
-69.8843
Jurs Wpsa 1
232.754
Jurs Wpsa 3
12.7796
Num Pi Bonds
0
Tcm Name En
Longleaf Podocarpus Leaf
Admet Psa 2 D
153.583
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
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
10
Num H Donors
4
Admet Alog P98
4.96
Admet Ext Ppb
0.682186
Drug Likeness
0.203
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
14
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
Es Count S Ch3
2
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
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
34
Organic Count
42
Rad Of Gyration
5.77404
Shadow Xyfrac
0.57546
Shadow Xzfrac
0.84848
Shadow Yzfrac
0.82769
Strain Energy
74.93
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
566.121
Molecular Sasa
770.891
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7502
Shadow Ylength
13.7491
Shadow Zlength
3.40113
Admet Bbb Level
4
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O
Molecular Savol
690.675
Num Atom Classes
40
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.4123
Admet Solubility
-6.228
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O
Herb Alias Names
putraflavone23624-21-75,7-Dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one4''',7-Di-O-methylamentoflavoneDTXSID601782993''',8-Biflavone, 4''',5,'',7-tetrahydroxy-4',7''-dimethoxy-4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-2-(4-methoxyphenyl)-4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl)-2-(4-methoxyphenyl)-Podocarpusflavon-B
Minimized Energy
7.11
Molecular Volume
403.36
Molecular Weight
566.5 g/mol
Num Macro Chains
0
Molecular Formula
C32H22O10
Molecular Formula
C32H22O10
Num Rotatable Bonds
5
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
42
Num Explicit Bonds
47
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
5
Molecular Polar Sasa
236.459
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-5.708
Admet Ext Hepatotoxic
4.98421
Admet Unknown Alog P98
0
Molecular Surface Area
522.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
151.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.306
Admet Ext Ppb Applicability#Md
12.6661
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.87
Admet Ext Ppb Applicability#Mdpvalue
0.016453
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
11.7582
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.028096
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000424