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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33157
- Core Entity Id
- 40047
- Source Entity Count
- 1
- Preferred Name
- Sesguoiaflavone
- Name En
- Pubchem Id
- 5321275
- Smiles Canonical
- COC1=CC2=C(C=C1)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)O
- Molecular Formula
- C31H20O9
- Molecular Weight
- 536.4920
- Inchikey
- LZEKELFEQPQVCM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H20O9/c1-38-18-7-8-19-22(34)13-27(39-28(19)11-18)16-4-9-21(33)20(10-16)29-23(35)12-24(36)30-25(37)14-26(40-31(29)30)15-2-5-17(32)6-3-15/h2-14,32-33,35-36H,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)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)O
- Cas Id
- Ob Score
- Mol Logp
- 5.7314
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2210
- Polar Surface Area
- 142.7500
- Molecular Volume
- 379.0100
- Alogp
- 4.9770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sesguoiaflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sesguoiaflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sesguoiaflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sesguoiaflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
sesguoiaflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dihydroxy-8-[2-hydroxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0D0
Role
alias
Source
TCMBank
Preferred
No
Name
三尖杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN JIAN SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fortune PIumyew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7-dihydroxy-8-[2-hydroxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-oneAC1NT0D0三尖杉SAN JIAN SHANFortune PIumyew
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043810
Npass
NPC296518
Tcmid
19770
Sym Map
SMIT17686
Pub Chem
5321275
Tcmbank
TCMBANKIN023302TCMBANKIN057234
Etcm Ingredient
Sesguoiaflavone
Itcmdb Generated
ITX-INGREDIENT-0410C21B7864ITX-INGREDIENT-85317F22ED7A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88418
Jx
1.41882
Jy
1.47854
Bic
0.65492
Cic
1.43774
Phi
6.33568
Sic
0.72984
Log D
3.9
Sc 0
40
Sc 1
45
Sc 2
67
Type
Other ingredients
Alog P
4.977
Chi 0
28.1287
Chi 1
19.2276
Chi 2
18.1718
In Ch I
InChI=1S/C31H20O9/c1-38-18-7-8-19-22(34)13-27(39-28(19)11-18)16-4-9-21(33)20(10-16)29-23(35)12-24(36)30-25(37)14-26(40-31(29)30)15-2-5-17(32)6-3-15/h2-14,32-33,35-36H,1H3
Mol Wt
536.4920000000004
Pmi X
497.841
Energy
81.11
Sc 3 C
17
Sc 3 P
94
Smiles
COC1=CC2=C(C=C1)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)O
Zagreb
224
Chi 3 C
3.13511
Chi 3 P
15.878
Chi V 0
20.8357
Chi V 1
12.011
Chi V 2
9.08464
Kappa 1
30.0444
Kappa 2
12.5453
Kappa 3
6.04662
Mol Log P
5.731400000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
146.41
Chi 3 Ch
0
Dipole X
-0.95247
Dipole Y
6.14242
Dipole Z
0.0005
Iac Mean
1.43109
In Ch Ikey
LZEKELFEQPQVCM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
三尖杉
Chi V 3 C
1.11788
Chi V 3 P
6.59902
Es Sum D O
25.877
Es Sum T N
0
E Adj Equ
711.74
E Adj Mag
946.856
Hba Count
5
Hbd Count
4
Iac Total
85.8655
Jurs Rasa
0.65635
Jurs Rncg
0.10784
Jurs Rncs
5.56965
Jurs Rpcg
0.13218
Jurs Rpcs
0.95777
Jurs Rpsa
0.34364
Jurs Sasa
728.971
Jurs Tasa
478.463
Jurs Tpsa
250.508
Num Atoms
40
Num Bonds
45
Num Rings
6
Shadow Xy
148.03
Shadow Xz
56.6335
Shadow Yz
34.5509
Shadow Nu
5.75848
Tcm Name2
SAN JIAN SHAN
V Adj Equ
499.801
V Adj Mag
584.267
Mol2 Path
/TCM_database/2003_3d_all/7685.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
6.21583
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
41.876
Es Sum Ss O
17.234
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
25.6849
Kappa 2 Am
9.86679
Kappa 3 Am
4.52852
Num Hdonors
4
Num Chains
10
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
16.081
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.373
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.492
Es Sum Dss C
-0.598
Es Sum S Ch3
1.495
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-299.054
Jurs Dpsa 3
105.057
Jurs Fnsa 1
0.70512
Jurs Fnsa 2
-2.35981
Jurs Fnsa 3
-0.1263
Jurs Fpsa 1
0.29487
Jurs Fpsa 2
0.43124
Jurs Fpsa 3
0.01782
Jurs Pnsa 1
514.013
Jurs Pnsa 2
-1720.23
Jurs Pnsa 3
-92.0658
Jurs Ppsa 1
214.958
Jurs Ppsa 3
12.9908
Jurs Wnsa 1
374.7
Jurs Wnsa 2
-1254
Jurs Wnsa 3
-67.1133
Jurs Wpsa 1
156.698
Jurs Wpsa 3
9.46992
Num Pi Bonds
0
Tcm Name En
Fortune PIumyew
Admet Psa 2 D
144.653
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
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
9
Num H Donors
4
Admet Alog P98
4.977
Admet Ext Ppb
0.065543
Drug Likeness
0.221
Es Count Aa Ch
11
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
13
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
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
34
Organic Count
40
Rad Of Gyration
5.65688
Shadow Xyfrac
0.60754
Shadow Xzfrac
0.85034
Shadow Yzfrac
0.81657
Strain Energy
74.03
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
536.111
Molecular Sasa
734.705
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5837
Shadow Ylength
12.4416
Shadow Zlength
3.40084
Admet Bbb Level
4
Isomeric Smiles
COC1=CC2=C(C=C1)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)O
Molecular Savol
659.856
Num Atom Classes
38
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.55162
Admet Solubility
-6.203
Canonical Smiles
COC1=CC2=C(C=C1)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)O
Minimized Energy
7.08
Molecular Weight
536.110
Molecular Volume
379.01
Molecular Weight
536.485
Num Macro Chains
0
Molecular Formula
C31H20O9
Molecular Formula
C31H20O9
Molecular Formula
C31H20O9
Num Rotatable Bonds
4
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
40
Num Explicit Bonds
45
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
4
Molecular Polar Sasa
230.428
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-5.724
Admet Ext Hepatotoxic
4.20154
Admet Unknown Alog P98
0
Molecular Surface Area
486.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
142.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.313
Admet Ext Ppb Applicability#Md
12.5821
Fda Maximum Daily Dose (Fdamdd)
0.858
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0779
Admet Ext Ppb Applicability#Mdpvalue
0.021127
Molecular Fractional Polar Surface Area
0.293
Admet Ext Hepatotoxic Applicability#Md
11.7516
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.019133
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000435
Quantitative Estimate Of Drug Likeness（Qed）
0.221