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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7143
- Core Entity Id
- 11121
- Source Entity Count
- 1
- Preferred Name
- 5-mpe-bis(hobz)phenol
- Name En
- Pubchem Id
- 5319481
- Smiles Canonical
- COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)C=CC3=CC=CC=C3)CC4=CC=C(C=C4)O
- Molecular Formula
- C29H26O4
- Molecular Weight
- 438.5230
- Inchikey
- JPOSRDXMWOPQOV-LFIBNONCSA-N
- Inchi
- InChI=1S/C29H26O4/c1-33-29-19-28(32)26(17-21-7-12-23(30)13-8-21)25(16-11-20-5-3-2-4-6-20)27(29)18-22-9-14-24(31)15-10-22/h2-16,19,30-32H,17-18H2,1H3/b16-11+
- Isomeric Smiles
- COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)/C=C/C3=CC=CC=C3)CC4=CC=C(C=C4)O
- Cas Id
- 152383-83-0
- Ob Score
- 11.3250
- Mol Logp
- 6.1640
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3020
- Polar Surface Area
- 69.9200
- Molecular Volume
- 349.5100
- Alogp
- 7.0220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Mpe-Bis(Hobz)Phenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Mpe-bis(hobz)phenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-Mpe-bis(hobz)phenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-mpe-bis(hobz)phenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-mpe-bis(hobz)phenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
152383-83-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
152383-83-0
Role
alias
Source
HERB_v2
Preferred
No
Name
152383-83-0
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-bis(4-hydroxybenzyl)-5-methoxy-3-(2-phenylvinyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-bis(4-hydroxybenzyl)-5-methoxy-3-[(E)-2-phenylvinyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-(2-phenylethenyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-(2-phenylethenyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-(2-phenylethenyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-(2-phenylvinyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[(E)-2-phenylethenyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[(E)-2-phenylethenyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[(E)-2-phenylethenyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[(E)-2-phenylvinyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxy-3-(2-phenyl-E-E-ethenyl)-2,4-bis(4-hydroxybenzyl) phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-3-(2-phenyl-E-E-ethenyl)-2,4-bis(4-hydroxybenzyl) phenol
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxy-3-(2-phenyl-E-E-ethenyl)-2,4-bis(4-hydroxybenzyl) phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-3-(2-phenylethenyl)-2,4-bis(4-hydroxybenzyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxy-3-(2-phenylethenyl)-2,4-bis(4-hydroxybenzyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-3-(2-phenylethenyl)-2,4-bis(4-hydroxybenzyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229021
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229021
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-3-(2-Phenyl-E-E-Ethenyl)-2,4-Bis(4-Hydroxybenzyl)Phenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Methoxy-3-(2-phenyl-E-E-ethenyl)-2,4-bis(4-hydroxybenzyl)phenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
珊瑚兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN HU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Faber GaIeoIa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
152383-83-02,4-bis(4-hydroxybenzyl)-5-methoxy-3-(2-phenylvinyl)phenol2,4-bis(4-hydroxybenzyl)-5-methoxy-3-[(E)-2-phenylvinyl]phenol2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-(2-phenylethenyl)phenol2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-(2-phenylvinyl)phenol2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[(E)-2-phenylethenyl]phenol2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[(E)-2-phenylvinyl]phenol5-Methoxy-3-(2-phenyl-E-E-ethenyl)-2,4-bis(4-hydroxybenzyl) phenol5-Methoxy-3-(2-phenylethenyl)-2,4-bis(4-hydroxybenzyl)phenolCHEBI:2290215-Methoxy-3-(2-Phenyl-E-E-Ethenyl)-2,4-Bis(4-Hydroxybenzyl)Phenol珊瑚兰SHAN HU LANFaber GaIeoIa
Cross References
Trusted external identifiers retained for this final record.
Cas
152383-83-0
Herb
HBIN011731HBIN011732HBIN011828
Tcmid
1404931571
Tcmsp
MOL008390
Sym Map
SMIT09692SMIT19344
Pub Chem
5319481
Tcmbank
TCMBANKIN061432TCMBANKIN008918
Etcm Ingredient
5-Mpe-bis(hobz)phenol5-Methoxy-3-(2-phenyl-E-E-ethenyl)-2,4-bis(4-hydroxybenzyl)phenol
Itcmdb Generated
ITX-INGREDIENT-72E52DC44CB1ITX-INGREDIENT-4E97521AE86CITX-INGREDIENT-6200F285C886
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.44654
Jx
1.82058
Jy
1.85742
Bic
0.61384
Cic
1.59785
Phi
7.12637
Sic
0.68324
Log D
7.006
Sc 0
33
Sc 1
36
Sc 2
49
Type
Other ingredients
Alog P
7.022
Chi 0
23.2085
Chi 1
16.0292
Chi 2
14.1775
In Ch I
InChI=1S/C29H26O4/c1-33-29-19-28(32)26(17-21-7-12-23(30)13-8-21)25(16-11-20-5-3-2-4-6-20)27(29)18-22-9-14-24(31)15-10-22/h2-16,19,30-32H,17-18H2,1H3/b16-11+
Mol Wt
438.5230000000001
Pmi X
488.404
Cas Id
152383-83-0
Energy
102.07
Sc 3 C
10
Sc 3 P
63
Smiles
COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)C=CC3=CC=CC=C3)CC4=CC=C(C=C4)O
Zagreb
170
Chi 3 C
2.00033
Chi 3 P
11.75
Chi V 0
18.4017
Chi V 1
10.7389
Chi V 2
7.89919
Kappa 1
26.0741
Kappa 2
12.808
Kappa 3
7.25623
Mol Log P
6.164000000000008
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
132.532
Chi 3 Ch
0
Dipole X
4.06845
Dipole Y
-2.67756
Dipole Z
0.01369
Iac Mean
1.28784
In Ch Ikey
JPOSRDXMWOPQOV-LFIBNONCSA-N
Is Chiral
0
Ob Score
11.32511.32530711.32530743
Suppress
0
Tcm Name
珊瑚兰
Chi V 3 C
0.85341
Chi V 3 P
5.62108
Es Sum D O
0
Es Sum T N
0
E Adj Equ
500.962
E Adj Mag
648.242
Hba Count
1
Hbd Count
3
Iac Total
75.9831
Jurs Rasa
0.77779
Jurs Rncg
0.15528
Jurs Rncs
8.08614
Jurs Rpcg
0.23534
Jurs Rpcs
1.64842
Jurs Rpsa
0.2222
Jurs Sasa
656.761
Jurs Tasa
510.828
Jurs Tpsa
145.933
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
132.354
Shadow Xz
52.3095
Shadow Yz
41.6271
Shadow Nu
5.24401
Tcm Name2
SHAN HU LAN
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/5448.mol2
Reference
280
Chi V 3 Ch
0
Dipole Mag
4.8705
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
30.256
Es Sum Ss O
5.659
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6467
Kappa 2 Am
10.3843
Kappa 3 Am
5.63591
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
25.731
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.82
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.039
Es Sum Dss C
0
Es Sum S Ch3
1.596
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-419.099
Jurs Dpsa 3
75.2154
Jurs Fnsa 1
0.81906
Jurs Fnsa 2
-1.90356
Jurs Fnsa 3
-0.10707
Jurs Fpsa 1
0.18093
Jurs Fpsa 2
0.06251
Jurs Fpsa 3
0.00746
Jurs Pnsa 1
537.93
Jurs Pnsa 2
-1250.18
Jurs Pnsa 3
-70.3139
Jurs Ppsa 1
118.831
Jurs Ppsa 3
4.90152
Jurs Wnsa 1
353.291
Jurs Wnsa 2
-821.07
Jurs Wnsa 3
-46.1794
Jurs Wpsa 1
78.0435
Jurs Wpsa 3
3.21913
Num Pi Bonds
0
Tcm Name En
Faber GaIeoIa
Admet Psa 2 D
71.376
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
1.063
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
4
Num H Donors
3
Admet Alog P98
7.023
Admet Ext Ppb
2.58585
Drug Likeness
0.302
Es Count Aa Ch
14
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
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
4
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
24
Organic Count
33
Rad Of Gyration
4.04605
Shadow Xyfrac
0.50203
Shadow Xzfrac
0.83211
Shadow Yzfrac
0.828
Strain Energy
65.99
Es Count Ss Ch2
2
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
438.183
Molecular Sasa
701.257
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.1565
Shadow Ylength
14.5203
Shadow Zlength
3.46232
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)/C=C/C3=CC=CC=C3)CC4=CC=C(C=C4)O
Molecular Savol
620.867
Molecule Weight
438.55
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.06203
Admet Solubility
-6.331
Canonical Smiles
COC1=C(C(=C(C(=C1)O)CC2=CC=C(C=C2)O)C=CC3=CC=CC=C3)CC4=CC=C(C=C4)O
Herb Alias Names
152383-83-02,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-[(E)-2-phenylethenyl]phenol5-Methoxy-3-(2-phenylethenyl)-2,4-bis(4-hydroxybenzyl)phenol2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxy-3-(2-phenylethenyl)phenolCHEBI:2290215-Methoxy-3-(2-phenyl-E-E-ethenyl)-2,4-bis(4-hydroxybenzyl) phenol
Minimized Energy
36.08
Molecular Weight
438.180
Molecular Volume
349.51
Molecular Weight
438.51
Num Macro Chains
0
Molecular Formula
C29H26O4
Molecular Formula
C29H26O4
Molecular Formula
C29H26O4
Num Rotatable Bonds
7
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
7
Molecular Polar Sasa
129.187
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-8.414
Admet Ext Hepatotoxic
-2.38175
Admet Unknown Alog P98
0
Molecular Surface Area
446.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
69.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
11.285
Fda Maximum Daily Dose (Fdamdd)
0.149
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.5354
Admet Ext Ppb Applicability#Mdpvalue
0.343169
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
12.6037
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.302