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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25418
- Core Entity Id
- 31446
- Source Entity Count
- 1
- Preferred Name
- Randainal
- Name En
- Pubchem Id
- 5320888
- Smiles Canonical
- C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=CC=O)O
- Molecular Formula
- C18H16O3
- Molecular Weight
- 280.3230
- Inchikey
- CWLSQIXOLLQBDC-HWKANZROSA-N
- Inchi
- InChI=1S/C18H16O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-12,20-21H,1,4H2/b5-3+
- Isomeric Smiles
- C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/C=O)O
- Cas Id
- 92829-72-6
- Ob Score
- Mol Logp
- 3.7054
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4990
- Polar Surface Area
- 57.5300
- Molecular Volume
- 216.7700
- Alogp
- 3.9910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Magnaldehyde B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Randainal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Magnaldehyde B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Magnaldehyde B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Magnaldehyde b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Magnaldehyde b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Randainal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Randainal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Randainal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Randainal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Randainal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
magnaldehyde B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Officinal Mangolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-(5'-Allyl-2',6-dihydroxy-[1,1'-biphenyl]-3-yl)acrylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(5'-Allyl-2',6-dihydroxy-[1,1'-biphenyl]-3-yl)acrylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]prop-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]prop-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
92829-72-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
92829-72-6
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8197
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8197
Role
alias
Source
HERB_v2
Preferred
No
Name
Magnaldehyde B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Magnaldehyde B
Role
alias
Source
HERB_v2
Preferred
No
Name
Randainal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Randainal
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Magnaldehyde B厚朴HOU POOfficinal Mangolia(E)-3-(5'-Allyl-2',6-dihydroxy-[1,1'-biphenyl]-3-yl)acrylaldehyde(E)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]prop-2-enal92829-72-6FS-8197
Cross References
Trusted external identifiers retained for this final record.
Cas
87562-13-892829-72-6
Herb
HBIN034199HBIN041923
Npass
NPC81702
Tcmid
1335718517
Sym Map
SMIT25244SMIT26439
Tcm Id
13732601
Pub Chem
532088878385436
Tcmbank
TCMBANKIN036465TCMBANKIN041059TCMBANKIN051484TCMBANKIN061954
Etcm Ingredient
Randainalmagnaldehyde B
Itcmdb Generated
ITX-INGREDIENT-04F3F45C2698ITX-INGREDIENT-12A9256ACFD6ITX-INGREDIENT-159AB1638F5DITX-INGREDIENT-20BEF54D786DITX-INGREDIENT-453F0537D28DITX-INGREDIENT-4F03C2228A37
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.535173.63041
Jx
2.461582.50247
Jy
2.506382.55028
Bic
0.713570.73279
Cic
0.76190.85714
Phi
4.82176
Sic
0.804850.82653
Log D
3.991
Sc 0
21
Sc 1
22
Sc 2
29
Type
Other ingredients
Alog P
3.991
Chi 0
15.2423
Chi 1
10.1514
Chi 2
8.561618.57133
In Ch I
InChI=1S/C18H16O3/c1-2-4-13-6-8-17(20)15(11-13)16-12-14(5-3-10-19)7-9-18(16)21/h2-3,5-12,20-21H,1,4H2/b5-3+
Mol Wt
280.323
Pmi X
108.56284.665188.4593
Cas Id
92829-72-6
Energy
28.2128.7230.81
Sc 3 C
6
Sc 3 P
37
Smiles
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=CC=O)OO=C([H])\C([H])=C([H])\c1c([H])c([H])c(O[H])c(c2c([H])c([H])c(O[H])c(C([H])([H])C([H])=C([H])[H])c2[H])c1[H]c1([H])c(O[H])c(c2c(O[H])c([H])c([H])c(C([H])([H])C([H])=C([H])[H])c2[H])c([H])c(\C([H])=C([H])\C([H])=O)c1[H]
Zagreb
102
37 Flag
37
Chi 3 C
1.144941.15181
Chi 3 P
6.94617.00058
Chi V 0
11.4904
Chi V 1
6.53437
Chi V 2
4.608074.61608
C Count
18
Kappa 1
17.3554
Kappa 2
8.58501
Kappa 3
4.73338
Mol Log P
3.705400000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
85.021
Chi 3 Ch
0
Dipole X
-0.452980.4455.84071
Dipole Y
-2.10376-6.503445.48669
Dipole Z
-0.00012-0.00016-0.00033
Iac Mean
1.3226
In Ch Ikey
CWLSQIXOLLQBDC-HWKANZROSA-N
Is Chiral
0
Suppress
0
Tcm Name
厚朴
Admet Bbb
0.147
Chi V 3 C
0.482880.48751
Chi V 3 P
3.119023.1426
Es Sum D O
10.3810.385
Es Sum T N
0
E Adj Equ
255.981
E Adj Mag
339.763
Hba Count
1
Hbd Count
2
Iac Total
48.9362
Jurs Rasa
0.728880.738120.74106
Jurs Rncg
0.221890.22505
Jurs Rncs
10.46528.294968.4165
Jurs Rpcg
0.4310.46133
Jurs Rpcs
15.198415.933516.7135
Jurs Rpsa
0.258930.261870.27111
Jurs Sasa
486.109491.804495.722
Jurs Tasa
354.319363.014367.361
Jurs Tpsa
128.361128.79131.79
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
85.051285.33885.385
Shadow Xz
45.771250.808950.9623
Shadow Yz
21.940822.257323.6603
Shadow Nu
4.736835.22225.2404
Tcm Name2
HOU PO
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/16.化湿药(9-9)/厚朴/structure/magnaldehyde B.mol2/TCM_database/2003_3d_all/5101.mol2/TCM_database/2003_3d_all/7254.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
5.505356.208036.51863
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
19.8220.071
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9095
Kappa 2 Am
6.79142
Kappa 3 Am
3.53687
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.19310.257
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.9933.351
Es Sum Aas N
0
Es Sum D Ch2
3.6623.692
Es Sum Dds N
0
Es Sum Ds Ch
5.485.484
Es Sum Dss C
0
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
-368.625-377.422-384.62
Jurs Dpsa 3
65.602865.889466.0591
Jurs Fnsa 1
0.874760.887930.8882
Jurs Fnsa 2
-1.42028-1.42285-1.42328
Jurs Fnsa 3
-0.11963-0.12102-0.12335
Jurs Fpsa 1
0.111790.112060.12523
Jurs Fpsa 2
0.034490.034580.04136
Jurs Fpsa 3
0.012540.012710.01296
Jurs Pnsa 1
430.214431.765440.171
Jurs Pnsa 2
-691.867-698.496-705.337
Jurs Pnsa 3
-59.3013-59.5153-59.9612
Jurs Ppsa 1
54.343455.55161.5892
Jurs Ppsa 3
6.097946.301466.37417
Jurs Wnsa 1
209.885211.581218.203
Jurs Wnsa 2
-336.323-343.523-349.652
Jurs Wnsa 3
-29.1477-29.2698-29.397
Jurs Wpsa 1
26.416827.537930.2898
Jurs Wpsa 3
2.964263.123773.13484
Num Pi Bonds
0
Tcm Name En
Officinal Mangolia
Admet Psa 2 D
58.931
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.5460.679
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
3
Num H Donors
2
Admet Alog P98
3.991
Admet Ext Ppb
1.578184.34485
Drug Likeness
0.499
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
1
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
0
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
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.165033.201723.35484
Shadow Xyfrac
0.574860.591390.61083
Shadow Xzfrac
0.835390.840740.84144
Shadow Yzfrac
0.788350.794030.80176
Strain Energy
28.2430.7231.18
Es Count Ss Ch2
1
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
280.11
Molecular Sasa
497.892
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1117.757517.8228
Shadow Ylength
8.126098.301128.6769
Shadow Zlength
3.400393.4013.40103
Admet Bbb Level
1
Isomeric Smiles
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/C=O)O
Molecular Savol
444.078
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.39411-2.98312
Admet Solubility
-3.696-3.699
Canonical Smiles
C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=CC=O)O
Herb Alias Names
Randainal92829-72-6(E)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]prop-2-enalFS-8197(E)-3-(5'-Allyl-2',6-dihydroxy-[1,1'-biphenyl]-3-yl)acrylaldehyde
Minimized Energy
-0.37-2.510.48
Molecular Weight
280.110
Molecular Volume
216.77219.17
Molecular Weight
280.318280.32
Num Macro Chains
0
Molecular Formula
C18H16O3
Molecular Formula
C18H16O3
Molecular Formula
C18H16O3
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
114.494
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.965-5.002
Admet Ext Hepatotoxic
-7.75762-9.46621
Admet Unknown Alog P98
0
Molecular Surface Area
293.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
57.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.229
Admet Ext Ppb Applicability#Md
10.460210.8488
Fda Maximum Daily Dose (Fdamdd)
0.8610.898
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.804312.0126
Admet Ext Ppb Applicability#Mdpvalue
0.56570.752626
Molecular Fractional Polar Surface Area
0.196
Admet Ext Hepatotoxic Applicability#Md
10.22629.49465
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0028690.004475
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0538040.233527
Quantitative Estimate Of Drug Likeness（Qed）
0.499