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Herb: 8Ingredient: 1Target: 6Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30296
- Core Entity Id
- 36860
- Source Entity Count
- 1
- Preferred Name
- Podocarpusflavone a
- Name En
- Podocarpusflavone A
- Pubchem Id
- 5320644
- 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)O)O)O
- Molecular Formula
- C31H20O10
- Molecular Weight
- 552.4910
- Inchikey
- RBTRUVNXLDXHBJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-36H,1H3
- 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)O)O)O
- Cas Id
- 22136-74-9
- Ob Score
- 2.4589
- Mol Logp
- 5.4370
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1900
- Polar Surface Area
- 162.9700
- Molecular Volume
- 387.9300
- Alogp
- 4.7350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Podocarpusflavone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Podocarpusflavone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Podocarpusflavone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Podocarpusflavone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Podocarpusflavone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22136-74-9
Role
alias
Source
TCMBank
Preferred
No
Name
22136-74-9
Role
alias
Source
HERB_v2
Preferred
No
Name
22136-74-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
41583-83-9
Role
alias
Source
HERB_v2
Preferred
No
Name
41583-83-9
Role
alias
Source
TCMBank
Preferred
No
Name
41583-83-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, monomethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 8-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
8-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxo-2-chromenyl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Mono-O-methylamentoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
Mono-O-methylamentoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Podocarpusflavonea
Role
alias
Source
HERB_v2
Preferred
No
Name
Podocarpusflavonea
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25937932
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25937932
Role
alias
Source
itcmdb_public
Preferred
No
Name
podocarpusflavone a
Role
alias
Source
TCMBank
Preferred
No
Name
杜松实;罗汉松叶;墨西哥落羽杉;甜山竹子;鸡毛松;杜松果实
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU SONG SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Stiffleaf Juniper Fruit;Longleaf Podocarpus Leaf;Mexican Cypress*;Dulcin Garcinia*;Imbricate Podocarpus;Stiffleaf juniper Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
22136-74-941583-83-94H-1-Benzopyran-4-one, 8-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-, monomethyl ether4H-1-Benzopyran-4-one, 8-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one8-[5-(5,7-dihydroxy-4-keto-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromone8-[5-(5,7-dihydroxy-4-oxo-2-chromenyl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4-chromenone8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-oneMono-O-methylamentoflavonePodocarpusflavoneaSCHEMBL25937932杜松实;罗汉松叶;墨西哥落羽杉;甜山竹子;鸡毛松;杜松果实DU SONG SHIStiffleaf Juniper Fruit;Longleaf Podocarpus Leaf;Mexican Cypress*;Dulcin Garcinia*;Imbricate Podocarpus;Stiffleaf juniper Fruit
Cross References
Trusted external identifiers retained for this final record.
Cas
22136-74-9
Herb
HBIN040352
Npass
NPC303485
Tcmid
17574
Tcmsp
MOL011327
Sym Map
SMIT12249
Pub Chem
5320644
Tcmbank
TCMBANKIN036194TCMBANKIN053314
Etcm Ingredient
Podocarpusflavone A
Itcmdb Generated
ITX-INGREDIENT-6000088D1DC6ITX-INGREDIENT-2E3072CE863E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8972
Jx
1.41502
Jy
1.47741
Bic
0.65453
Cic
1.46034
Phi
6.54456
Sic
0.72742
Log D
3.658
Sc 0
41
Sc 1
46
Sc 2
69
Type
Other ingredients
Alog P
4.735
Chi 0
28.9989
Chi 1
19.6383
Chi 2
18.721
In Ch I
InChI=1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-36H,1H3
Mol Wt
552.4910000000004
Pmi X
549.68
Cas Id
22136-74-9
Energy
81.69
Sc 3 C
18
Sc 3 P
97
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)O)O)O
Zagreb
230
Chi 3 C
3.34584
Chi 3 P
16.1659
Chi V 0
21.2055
Chi V 1
12.1513
Chi V 2
9.2422
Kappa 1
31.0019
Kappa 2
12.7788
Kappa 3
6.1388
Mol Log P
5.437000000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
148.104
Chi 3 Ch
0
Dipole X
0.46693
Dipole Y
-0.2901
Dipole Z
0.0034
Iac Mean
1.45142
In Ch Ikey
RBTRUVNXLDXHBJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
2.4588612.4588611212.459
Suppress
0
Tcm Name
杜松实;罗汉松叶;墨西哥落羽杉;甜山竹子;鸡毛松;杜松果实
Chi V 3 C
1.17277
Chi V 3 P
6.68001
Es Sum D O
25.889
Es Sum T N
0
E Adj Equ
735.981
E Adj Mag
980.976
Hba Count
5
Hbd Count
5
Iac Total
88.537
Jurs Rasa
0.61818
Jurs Rncg
0.09936
Jurs Rncs
5.17448
Jurs Rpcg
0.12171
Jurs Rpcs
0.94067
Jurs Rpsa
0.38181
Jurs Sasa
738.037
Jurs Tasa
456.243
Jurs Tpsa
281.794
Num Atoms
41
Num Bonds
46
Num Rings
6
Shadow Xy
151.392
Shadow Xz
56.5908
Shadow Yz
38.9285
Shadow Nu
5.75541
Tcm Name2
DU SONG SHI
V Adj Equ
514.65
V Adj Mag
600.168
Mol2 Path
/TCM_database/2003_3d_all/6953.mol2
Reference
6, 544, 4422, 4571
Chi V 3 Ch
0
Dipole Mag
0.54972
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
52.215
Es Sum Ss O
17.009
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.5948
Kappa 2 Am
10.0894
Kappa 3 Am
4.61928
Num Hdonors
5
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
13.978
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.425
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.334
Es Sum Dss C
-1.017
Es Sum S Ch3
1.514
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-294.112
Jurs Dpsa 3
115.336
Jurs Fnsa 1
0.69925
Jurs Fnsa 2
-2.53839
Jurs Fnsa 3
-0.1374
Jurs Fpsa 1
0.30074
Jurs Fpsa 2
0.47761
Jurs Fpsa 3
0.01887
Jurs Pnsa 1
516.075
Jurs Pnsa 2
-1873.42
Jurs Pnsa 3
-101.403
Jurs Ppsa 1
221.963
Jurs Ppsa 3
13.933
Jurs Wnsa 1
380.882
Jurs Wnsa 2
-1382.66
Jurs Wnsa 3
-74.8395
Jurs Wpsa 1
163.817
Jurs Wpsa 3
10.2831
Num Pi Bonds
0
Tcm Name En
Stiffleaf Juniper Fruit;Longleaf Podocarpus Leaf;Mexican Cypress*;Dulcin Garcinia*;Imbricate Podocarpus;Stiffleaf juniper Fruit
Admet Psa 2 D
165.469
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
3
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
5
Admet Alog P98
4.735
Admet Ext Ppb
-0.376057
Drug Likeness
0.19
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
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
10
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
34
Organic Count
41
Rad Of Gyration
5.78449
Shadow Xyfrac
0.55772
Shadow Xzfrac
0.84807
Shadow Yzfrac
0.82539
Strain Energy
74.54
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
552.106
Molecular Sasa
744.34
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5972
Shadow Ylength
13.8512
Shadow Zlength
3.405
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)O)O)O
Molecular Savol
668.989
Molecule Weight
552.51
Num Atom Classes
39
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
0.155813
Admet Solubility
-6.332
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)O)O)O
Herb Alias Names
22136-74-98-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one41583-83-98-(5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one8-[5-(5,7-dihydroxy-4-oxo-chromen-2-yl)-2-hydroxy-phenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-onePodocarpusflavonea8-[5-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-oneMono-O-methylamentoflavoneSCHEMBL25937932
Minimized Energy
7.15
Molecular Weight
552.110
Molecular Volume
387.93
Molecular Weight
552.48
Num Macro Chains
0
Molecular Formula
C31H20O10
Molecular Formula
C31H20O10
Molecular Formula
C31H20O10
Num Rotatable Bonds
4
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
41
Num Explicit Bonds
46
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
4
Molecular Polar Sasa
265.93
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-5.146
Admet Ext Hepatotoxic
3.91069
Admet Unknown Alog P98
0
Molecular Surface Area
498.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
162.97
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.357
Admet Ext Ppb Applicability#Md
13.0869
Fda Maximum Daily Dose (Fdamdd)
0.885
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5031
Admet Ext Ppb Applicability#Mdpvalue
0.004149
Molecular Fractional Polar Surface Area
0.327
Admet Ext Hepatotoxic Applicability#Md
11.7883
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008335
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000377
Quantitative Estimate Of Drug Likeness（Qed）
0.190