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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13883
- Core Entity Id
- 18600
- Source Entity Count
- 1
- Preferred Name
- Castanin
- Name En
- Pubchem Id
- 5281704
- Smiles Canonical
- COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O
- Molecular Formula
- C17H14O5
- Molecular Weight
- 298.2940
- Inchikey
- KJGPBYUQZLUKLL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O
- Cas Id
- 550-79-8
- Ob Score
- 23.5407
- Mol Logp
- 3.1828
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8040
- Polar Surface Area
- 64.9800
- Molecular Volume
- 222.9400
- Alogp
- 2.5910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Castanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Castanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Castanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
550-79-8
Role
alias
Source
HERB_v2
Preferred
No
Name
550-79-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,4'-Dimethoxy-7-hydroxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,4'-Dimethoxy-7-hydroxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxyformonetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxyformonetin
Role
alias
Source
HERB_v2
Preferred
No
Name
89P1SB9FYW
Role
alias
Source
itcmdb_public
Preferred
No
Name
89P1SB9FYW
Role
alias
Source
HERB_v2
Preferred
No
Name
AFROMORSIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
AFROMORSIN
Role
alias
Source
HERB_v2
Preferred
No
Name
Afromosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Afromosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Afrormosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Afrormosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Afrormosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Afrormosine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2506
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2506
Role
alias
Source
itcmdb_public
Preferred
No
Name
Catanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
西非红豆树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI FEI HONG DOU SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
West Africa Afrormosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYXM
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024286653
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50241529
Role
alias
Source
TCMBank
Preferred
No
Name
C10199
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL464404
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90203543
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2198K16
Role
alias
Source
TCMBank
Preferred
No
Name
Isoflavone, 7-hydroxy-4',6-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
KJGPBYUQZLUKLL-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12050100
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7064090251
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002473149
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-009-755-018
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247474-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL572274
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397241
Role
alias
Source
TCMBank
Preferred
No
Name
ST095421
Role
alias
Source
TCMBank
Preferred
No
Name
ST50331738
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6018480
Role
alias
Source
TCMBank
Preferred
No
Name
cid_5281704
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
550-79-86,4'-Dimethoxy-7-hydroxyisoflavone6-Methoxyformonetin89P1SB9FYWAFROMORSINAfromosinAfrormosinAfrormosineCHEBI:2506Catanin西非红豆树XI FEI HONG DOU SHUWest Africa Afrormosia4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one, 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one7-hydroxy-6-methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one7-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-oneAC1NQYXMAKOS024286653BDBM50241529C10199CHEMBL464404DTXSID90203543HMS2198K16Isoflavone, 7-hydroxy-4',6-dimethoxy-KJGPBYUQZLUKLL-UHFFFAOYSA-NLMPK12050100MCULE-7064090251MLS002473149MolPort-009-755-018NCGC00247474-01SCHEMBL572274SMR001397241ST095421ST50331738ZINC6018480cid_5281704
Cross References
Trusted external identifiers retained for this final record.
Cas
550-79-8
Herb
HBIN019894HBIN014784
Npass
NPC121522
Tcmid
3075233205676
Tcmsp
MOL000467
Sym Map
SMIT01254SMIT03066
Tcm Id
118207132
Pub Chem
5281704
Tcmbank
TCMBANKIN017986TCMBANKIN061844
Itcmdb Generated
ITX-INGREDIENT-A5BEADA33CDA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73215
Jx
1.92857
Jy
2.02497
Bic
0.74643
Cic
0.72727
Phi
3.87028
Sic
0.83691
Log D
2.303
Sc 0
22
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
2.591
Chi 0
15.6899
Chi 1
10.6346
Chi 2
9.33032
In Ch I
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3
Mol Wt
298.294
Pmi X
88.7124
Cas Id
550-79-8
Energy
30.98
Sc 3 C
8
Sc 3 P
47
Smiles
c1(O[H])c([H])c(OC([H])=C(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])C3=O)c3c([H])c1OC([H])([H])[H]
Zagreb
116
Chi 3 C
1.40444
Chi 3 P
8.4798
Chi V 0
12.1217
Chi V 1
6.60704
Chi V 2
4.72722
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.44047
Mol Log P
3.182800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.36
Chi 3 Ch
0
Dipole X
0.6946
Dipole Y
0.16753
Dipole Z
0.00043
Iac Mean
1.4366
In Ch Ikey
KJGPBYUQZLUKLL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.54073423.541
Suppress
0
Tcm Name
西非红豆树
Admet Bbb
-0.38
Chi V 3 C
0.52914
Chi V 3 P
3.47508
Es Sum D O
12.634
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
4
Hbd Count
1
Iac Total
51.7178
Jurs Rasa
0.71077
Jurs Rncg
0.19338
Jurs Rncs
9.28278
Jurs Rpcg
0.23809
Jurs Rpcs
1.72515
Jurs Rpsa
0.28922
Jurs Sasa
476.41
Jurs Tasa
338.62
Jurs Tpsa
137.79
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
84.6891
Shadow Xz
44.3312
Shadow Yz
23.0599
Shadow Nu
4.58515
Tcm Name2
XI FEI HONG DOU SHU
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/1240.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.71452
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
9.742
Es Sum Ss O
15.608
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.6199
Kappa 2 Am
5.82398
Kappa 3 Am
2.61511
Num Hdonors
1
Num Chains
5
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
9.964
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.245
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.387
Es Sum Dss C
0.243
Es Sum S Ch3
3.007
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-17.5099
Jurs Dpsa 3
61.752
Jurs Fnsa 1
0.51837
Jurs Fnsa 2
-0.95996
Jurs Fnsa 3
-0.10497
Jurs Fpsa 1
0.48162
Jurs Fpsa 2
0.40034
Jurs Fpsa 3
0.02465
Jurs Pnsa 1
246.96
Jurs Pnsa 2
-457.334
Jurs Pnsa 3
-50.0057
Jurs Ppsa 1
229.45
Jurs Ppsa 3
11.7463
Jurs Wnsa 1
117.654
Jurs Wnsa 2
-217.878
Jurs Wnsa 3
-23.8232
Jurs Wpsa 1
109.312
Jurs Wpsa 3
5.59603
Num Pi Bonds
0
Tcm Name En
West Africa Afrormosia
Admet Psa 2 D
64.906
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
1
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
5
Num H Donors
1
Admet Alog P98
2.591
Admet Ext Ppb
-0.132994
Drug Likeness
0.804
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
5
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.4814
Shadow Xyfrac
0.63953
Shadow Xzfrac
0.83618
Shadow Yzfrac
0.79844
Strain Energy
32.84
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
298.084
Molecular Sasa
486.512
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5913
Shadow Ylength
8.4934
Shadow Zlength
3.40037
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O
Molecular Savol
432.134
Molecule Weight
298.31
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.69873
Admet Solubility
-3.63
Canonical Smiles
COC1=CC=C(C=C1)C2=COC3=CC(=C(C=C3C2=O)OC)O
Herb Alias Names
AfrormosinAfromosin550-79-8Afrormosine6,4'-Dimethoxy-7-hydroxyisoflavone89P1SB9FYW6-MethoxyformonetinAFROMORSINCHEBI:2506
Minimized Energy
-1.86
Molecular Volume
222.94
Molecular Weight
298.29
Num Macro Chains
0
Molecular Formula
C17H14O5
Molecular Formula
C17H14O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.469
Admet Ext Hepatotoxic
1.64123
Admet Unknown Alog P98
0
Molecular Surface Area
295.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
64.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.199
Admet Ext Ppb Applicability#Md
9.65758
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.74265
Admet Ext Ppb Applicability#Mdpvalue
0.962749
Molecular Fractional Polar Surface Area
0.22
Admet Ext Hepatotoxic Applicability#Md
9.75492
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.167326
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.147893