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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22482
- Core Entity Id
- 28173
- Source Entity Count
- 1
- Preferred Name
- Isochamanetin
- Name En
- Pubchem Id
- 5318528
- Smiles Canonical
- C1C(OC2=C(C1=O)C(=C(C(=C2)O)CC3=CC=CC=C3O)O)C4=CC=CC=C4
- Molecular Formula
- C22H18O5
- Molecular Weight
- 362.3810
- Inchikey
- KSBALECVCJXYHU-IBGZPJMESA-N
- Inchi
- InChI=1S/C22H18O5/c23-16-9-5-4-8-14(16)10-15-17(24)11-20-21(22(15)26)18(25)12-19(27-20)13-6-2-1-3-7-13/h1-9,11,19,23-24,26H,10,12H2/t19-/m0/s1
- Isomeric Smiles
- C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)CC3=CC=CC=C3O)O)C4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 4.1007
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6530
- Polar Surface Area
- 86.9900
- Molecular Volume
- 284.3400
- Alogp
- 4.3480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isochamanetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isochamanetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isochamanetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isochamanetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
isochamanetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
58777-17-6
Role
alias
Source
HERB_v2
Preferred
No
Name
58777-17-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040737838
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040737838
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69679
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69679
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1835966
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1835966
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound NP-021302
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-021302
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-787052
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC787052
Role
alias
Source
HERB_v2
Preferred
No
Name
暗紫玉盘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN ZI YU PAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Low Uvaria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one58777-17-6AKOS040737838CHEBI:69679CHEMBL1835966Compound NP-021302NSC-787052NSC787052暗紫玉盘AN ZI YU PANLow Uvaria
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030572
Npass
NPC39045
Tcmid
11318
Sym Map
SMIT24657
Tcm Id
229873504
Pub Chem
5318528
Tcmbank
TCMBANKIN015101TCMBANKIN051112
Etcm Ingredient
Isochamanetin
Itcmdb Generated
ITX-INGREDIENT-1F1476D86135ITX-INGREDIENT-DEFE98CD1328ITX-INGREDIENT-309BA0A01467
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63027
Jx
1.68202
Jy
1.74113
Bic
0.68213
Cic
1.12461
Phi
4.59451
Sic
0.76348
Log D
4.346
Sc 0
27
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
4.348
Chi 0
18.9659
Chi 1
13.0417
Chi 2
11.9378
In Ch I
InChI=1S/C22H18O5/c23-16-9-5-4-8-14(16)10-15-17(24)11-20-21(22(15)26)18(25)12-19(27-20)13-6-2-1-3-7-13/h1-9,11,19,23-24,26H,10,12H2/t19-/m0/s1
Mol Wt
362.381
Pmi X
135.615
Energy
63.46
Sc 3 C
10
Sc 3 P
59
Smiles
C1C(OC2=C(C1=O)C(=C(C(=C2)O)CC3=CC=CC=C3O)O)C4=CC=CC=C4
Zagreb
146
Chi 3 C
1.81341
Chi 3 P
10.3499
Chi V 0
14.4232
Chi V 1
8.63773
Chi V 2
6.54595
Kappa 1
20.28
Kappa 2
8.78853
Kappa 3
4.30221
Mol Log P
4.100700000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
100.166
Chi 3 Ch
0
Dipole X
1.2293
Dipole Y
4.61781
Dipole Z
-0.14802
Iac Mean
1.38572
In Ch Ikey
KSBALECVCJXYHU-IBGZPJMESA-N
Is Chiral
0
Suppress
0
Tcm Name
暗紫玉盘
Chi V 3 C
0.7486
Chi V 3 P
4.79511
Es Sum D O
12.701
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
2
Hbd Count
3
Iac Total
62.3576
Jurs Rasa
0.72906
Jurs Rncg
0.16017
Jurs Rncs
7.1051
Jurs Rpcg
0.22814
Jurs Rpcs
1.5429
Jurs Rpsa
0.27093
Jurs Sasa
544.958
Jurs Tasa
397.311
Jurs Tpsa
147.647
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
101.998
Shadow Xz
54.1244
Shadow Yz
26.5369
Shadow Nu
4.40727
Tcm Name2
AN ZI YU PAN
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/4367.mol2
Reference
5, 658
Chi V 3 Ch
0
Dipole Mag
4.78093
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
31.012
Es Sum Ss O
5.888
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5772
Kappa 2 Am
7.05754
Kappa 3 Am
3.29123
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
17.364
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.386
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.249
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-362.364
Jurs Dpsa 3
71.9442
Jurs Fnsa 1
0.83246
Jurs Fnsa 2
-1.87427
Jurs Fnsa 3
-0.12116
Jurs Fpsa 1
0.16753
Jurs Fpsa 2
0.12529
Jurs Fpsa 3
0.01086
Jurs Pnsa 1
453.661
Jurs Pnsa 2
-1021.39
Jurs Pnsa 3
-66.0257
Jurs Ppsa 1
91.2969
Jurs Ppsa 3
5.91847
Jurs Wnsa 1
247.226
Jurs Wnsa 2
-556.617
Jurs Wnsa 3
-35.9813
Jurs Wpsa 1
49.753
Jurs Wpsa 3
3.22532
Num Pi Bonds
0
Tcm Name En
Low Uvaria
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.192
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.464
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
4.348
Admet Ext Ppb
3.94187
Drug Likeness
0.653
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
18
Num Ring Bonds
23
Organic Count
27
Rad Of Gyration
3.59766
Shadow Xyfrac
0.64081
Shadow Xzfrac
0.775
Shadow Yzfrac
0.73478
Strain Energy
52.19
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
362.115
Molecular Sasa
561.114
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.5441
Shadow Ylength
9.07258
Shadow Zlength
3.98071
Admet Bbb Level
4
Isomeric Smiles
C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)CC3=CC=CC=C3O)O)C4=CC=CC=C4
Molecular Savol
498.743
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
3.69864
Admet Solubility
-4.69
Canonical Smiles
C1C(OC2=C(C1=O)C(=C(C(=C2)O)CC3=CC=CC=C3O)O)C4=CC=CC=C4
Herb Alias Names
CHEBI:69679(2S)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one58777-17-6(2S)-5,7-dihydroxy-6-((2-hydroxyphenyl)methyl)-2-phenyl-2,3-dihydrochromen-4-oneCompound NP-021302CHEMBL1835966NSC787052AKOS040737838NSC-787052
Minimized Energy
11.27
Molecular Weight
362.120
Molecular Volume
284.34
Molecular Weight
362.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H18O5
Molecular Formula
C22H18O5
Molecular Formula
C22H18O5
Num Rotatable Bonds
3
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.175
Admet Ext Hepatotoxic
-1.91815
Admet Unknown Alog P98
0
Molecular Surface Area
341.56
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.278
Admet Ext Ppb Applicability#Md
11.1455
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5064
Admet Ext Ppb Applicability#Mdpvalue
0.411739
Molecular Fractional Polar Surface Area
0.254
Admet Ext Hepatotoxic Applicability#Md
11.3304
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002057
Quantitative Estimate Of Drug Likeness（Qed）
0.653