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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8122
- Core Entity Id
- 12200
- Source Entity Count
- 1
- Preferred Name
- 7,7''-di-o-methylcupressu-flavone
- Name En
- Pubchem Id
- 5316884
- Smiles Canonical
- COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC
- Molecular Formula
- C32H22O10
- Molecular Weight
- 566.5180
- Inchikey
- RVOYIHAAPJNILN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H22O10/c1-39-25-13-21(37)27-19(35)11-23(15-3-7-17(33)8-4-15)41-31(27)29(25)30-26(40-2)14-22(38)28-20(36)12-24(42-32(28)30)16-5-9-18(34)10-6-16/h3-14,33-34,37-38H,1-2H3
- Isomeric Smiles
- COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC
- 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
- 151.9700
- Molecular Volume
- 405.7600
- Alogp
- 4.9600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,7''-Di-O-Methylcupressu-Flavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,7''-Di-O-methylcupressu-flavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,7''-di-o-methylcupressu-flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7,7''-di-o-methylcupressu-flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,7''-di-o-methylcupressu-flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
8,8''-Bisgenkwanin
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUUS
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50522697
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50522697
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4463033
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4463033
Role
alias
Source
itcmdb_public
Preferred
No
Name
侧柏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CE BAI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Arborvitae Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5-hydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-8-yl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one8,8''-BisgenkwaninAC1NSUUSBDBM50522697CHEMBL4463033侧柏叶CE BAI YEChinese Arborvitae Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012951
Npass
NPC18297
Tcmid
6332
Sym Map
SMIT15162
Pub Chem
5316884
Tcmbank
TCMBANKIN009809TCMBANKIN054726
Etcm Ingredient
7,7''-Di-O-methylcupressu-flavone
Itcmdb Generated
ITX-INGREDIENT-ED4AA74D4DFEITX-INGREDIENT-73A1E8E2699C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82088
Jx
1.55681
Jy
1.63326
Bic
0.63923
Cic
1.57142
Phi
6.98685
Sic
0.70858
Log D
3.68
Sc 0
42
Sc 1
47
Sc 2
70
Type
Other ingredients
Alog P
4.96
Chi 0
29.706
Chi 1
20.1931
Chi 2
18.8572
In Ch I
InChI=1S/C32H22O10/c1-39-25-13-21(37)27-19(35)11-23(15-3-7-17(33)8-4-15)41-31(27)29(25)30-26(40-2)14-22(38)28-20(36)12-24(42-32(28)30)16-5-9-18(34)10-6-16/h3-14,33-34,37-38H,1-2H3
Mol Wt
566.5180000000004
Pmi X
565.835
Energy
115.56
Sc 3 C
18
Sc 3 P
100
Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC
Zagreb
234
Chi 3 C
3.23676
Chi 3 P
16.49
Chi V 0
22.1666
Chi V 1
12.546
Chi V 2
9.3977
Kappa 1
31.9611
Kappa 2
13.3878
Kappa 3
6.23999
Mol Log P
5.740000000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
152.873
Chi 3 Ch
0
Dipole X
-0.02925
Dipole Y
-0.00653
Dipole Z
0.00064
Iac Mean
1.44801
In Ch Ikey
RVOYIHAAPJNILN-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
侧柏叶
Chi V 3 C
1.15045
Chi V 3 P
6.88364
Es Sum D O
26.722
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
0.62225
Jurs Rncg
0.09868
Jurs Rncs
5.18118
Jurs Rpcg
0.11531
Jurs Rpcs
0.83551
Jurs Rpsa
0.37774
Jurs Sasa
707.981
Jurs Tasa
440.544
Jurs Tpsa
267.437
Num Atoms
42
Num Bonds
47
Num Rings
6
Shadow Xy
154.662
Shadow Xz
59.2736
Shadow Yz
36.0028
Shadow Nu
6.05362
Tcm Name2
CE BAI YE
V Adj Equ
529.558
V Adj Mag
616.131
Mol2 Path
/TCM_database/2003_3d_all/2513.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.02997
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
41.124
Es Sum Ss O
23.666
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
27.545
Kappa 2 Am
10.6534
Kappa 3 Am
4.73049
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
14.398
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.112
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.416
Es Sum Dss C
-0.91
Es Sum S Ch3
2.692
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-248.598
Jurs Dpsa 3
112.331
Jurs Fnsa 1
0.67556
Jurs Fnsa 2
-2.47076
Jurs Fnsa 3
-0.13827
Jurs Fpsa 1
0.32443
Jurs Fpsa 2
0.54388
Jurs Fpsa 3
0.0204
Jurs Pnsa 1
478.289
Jurs Pnsa 2
-1749.25
Jurs Pnsa 3
-97.8857
Jurs Ppsa 1
229.691
Jurs Ppsa 3
14.4458
Jurs Wnsa 1
338.619
Jurs Wnsa 2
-1238.44
Jurs Wnsa 3
-69.3012
Jurs Wpsa 1
162.617
Jurs Wpsa 3
10.2273
Num Pi Bonds
0
Tcm Name En
Chinese Arborvitae 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
-0.653963
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
4.4688
Shadow Xyfrac
0.57983
Shadow Xzfrac
0.84573
Shadow Yzfrac
0.81709
Strain Energy
86.43
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
20.5978
Shadow Ylength
12.9497
Shadow Zlength
3.40255
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC
Molecular Savol
690.675
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.584643
Admet Solubility
-6.597
Canonical Smiles
COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)OC
Herb Alias Names
CHEMBL4463033BDBM50522697
Minimized Energy
29.13
Molecular Weight
566.120
Molecular Volume
405.76
Molecular Weight
566.5 g/mol
Molecule Formula
C32H22O10
Num Macro Chains
0
Molecular Formula
C32H22O10
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
-5.608
Admet Ext Hepatotoxic
3.39624
Admet Unknown Alog P98
0
Molecular Surface Area
522.28
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
151.97
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.306
Admet Ext Ppb Applicability#Md
12.6664
Fda Maximum Daily Dose (Fdamdd)
0.482
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0757
Admet Ext Ppb Applicability#Mdpvalue
0.016442
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
10.7348
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002502
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013917
Quantitative Estimate Of Drug Likeness（Qed）
0.203