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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25015
- Core Entity Id
- 30999
- Source Entity Count
- 1
- Preferred Name
- Lunularin
- Name En
- Pubchem Id
- 181511
- Smiles Canonical
- C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O
- Molecular Formula
- C14H14O2
- Molecular Weight
- 214.2640
- Inchikey
- ILEYXPCRQKRNIJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2
- Isomeric Smiles
- C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8830
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8240
- Polar Surface Area
- 40.4600
- Molecular Volume
- 169.4400
- Alogp
- 3.7760
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lunularin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lunularin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lunularin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lunularin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4'-Dihydroxybibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4'-Dihydroxybibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4'-Ethylenebisphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4'-Ethylenebisphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Hydroxyphenethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Hydroxyphenethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[2-(4-hydroxyphenyl)ethyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[2-(4-hydroxyphenyl)ethyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
37116-80-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
37116-80-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AXG9EP247C
Role
alias
Source
itcmdb_public
Preferred
No
Name
AXG9EP247C
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6568
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6568
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20190614
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20190614
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 3-[2-(4-hydroxyphenyl)ethyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 3-[2-(4-hydroxyphenyl)ethyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
平滑桑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PING HUA SANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smooth Mulberry*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4'-Dihydroxybibenzyl3,4'-Ethylenebisphenol3-(4-Hydroxyphenethyl)phenol3-[2-(4-hydroxyphenyl)ethyl]phenol37116-80-6AXG9EP247CCHEBI:6568DTXSID20190614Phenol, 3-[2-(4-hydroxyphenyl)ethyl]-平滑桑PING HUA SANGSmooth Mulberry*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033725
Npass
NPC274678
Tcmid
13078
Pub Chem
181511
Tcmbank
TCMBANKIN007083TCMBANKIN053632
Etcm Ingredient
Lunularin
Itcmdb Generated
ITX-INGREDIENT-58B08AD23CB7ITX-INGREDIENT-8FD8055233F4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.53063
Jx
1.97071
Jy
2.00071
Bic
0.55943
Cic
1.46936
Phi
3.34312
Sic
0.63265
Log D
3.765
Sc 0
16
Sc 1
17
Sc 2
22
Alog P
3.776
Chi 0
11.3805
Chi 1
7.73718
Chi 2
6.84105
In Ch I
InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2
Mol Wt
214.264
Pmi X
40.367
Energy
25.97
Sc 3 C
4
Sc 3 P
25
Smiles
C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O
Zagreb
78
Chi 3 C
0.98559
Chi 3 P
5.16358
Chi V 0
8.92744
Chi V 1
5.29705
Chi V 2
3.83634
Kappa 1
12.4567
Kappa 2
6.07438
Kappa 3
4.07679
Mol Log P
2.883000000000001
Sc 3 Ch
0
Alog P Mr
63.784
Chi 3 Ch
0
Dipole X
0.03569
Dipole Y
0.01804
Dipole Z
2e-05
Iac Mean
1.28669
In Ch Ikey
ILEYXPCRQKRNIJ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
平滑桑
Admet Bbb
0.354
Chi V 3 C
0.38477
Chi V 3 P
2.54925
Es Sum D O
0
Es Sum T N
0
E Adj Equ
177.862
E Adj Mag
240.215
Hba Count
0
Hbd Count
2
Iac Total
38.6008
Jurs Rasa
0.74026
Jurs Rncg
0.29643
Jurs Rncs
15.3091
Jurs Rpcg
0.50089
Jurs Rpcs
3.75032
Jurs Rpsa
0.25973
Jurs Sasa
402.618
Jurs Tasa
298.043
Jurs Tpsa
104.575
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
65.07
Shadow Xz
38.8909
Shadow Yz
18.7284
Shadow Nu
4.0753
Tcm Name2
PING HUA SANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/5001.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.03999
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
18.458
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8639
Kappa 2 Am
4.92365
Kappa 3 Am
3.18031
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
14.511
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.901
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
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
-372.669
Jurs Dpsa 3
50.6769
Jurs Fnsa 1
0.9628
Jurs Fnsa 2
-1.17214
Jurs Fnsa 3
-0.12322
Jurs Fpsa 1
0.03719
Jurs Fpsa 2
0.00531
Jurs Fpsa 3
0.00265
Jurs Pnsa 1
387.643
Jurs Pnsa 2
-471.922
Jurs Pnsa 3
-49.607
Jurs Ppsa 1
14.9746
Jurs Ppsa 3
1.06987
Jurs Wnsa 1
156.072
Jurs Wnsa 2
-190.004
Jurs Wnsa 3
-19.9727
Jurs Wpsa 1
6.02905
Jurs Wpsa 3
0.43075
Num Pi Bonds
0
Tcm Name En
Smooth Mulberry*
Admet Psa 2 D
41.631
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
1.794
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
2
Num H Donors
2
Admet Alog P98
3.776
Admet Ext Ppb
-1.72104
Drug Likeness
0.824
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
3.19566
Shadow Xyfrac
0.66309
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.77777
Strain Energy
28.1
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
214.099
Molecular Sasa
415.1
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8571
Shadow Ylength
7.08161
Shadow Zlength
3.40026
Admet Bbb Level
1
Isomeric Smiles
C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O
Molecular Savol
365.844
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.455659
Admet Solubility
-3.287
Canonical Smiles
C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)O
Herb Alias Names
37116-80-63-(4-Hydroxyphenethyl)phenol3-[2-(4-hydroxyphenyl)ethyl]phenol3,4'-Dihydroxybibenzyl3,4'-EthylenebisphenolAXG9EP247CPhenol, 3-[2-(4-hydroxyphenyl)ethyl]-CHEBI:6568DTXSID20190614
Minimized Energy
-2.13
Molecular Weight
214.100
Molecular Volume
169.44
Molecular Weight
214.26 g/mol
Num Macro Chains
0
Molecular Formula
C14H14O2
Molecular Formula
C14H14O2
Molecular Formula
C14H14O2
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.668
Admet Ext Hepatotoxic
-3.66689
Admet Unknown Alog P98
0
Molecular Surface Area
222.82
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
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.211
Admet Ext Ppb Applicability#Md
8.09018
Fda Maximum Daily Dose (Fdamdd)
0.390
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.6511
Admet Ext Ppb Applicability#Mdpvalue
0.999977
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
7.16159
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.041402
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.991382
Quantitative Estimate Of Drug Likeness（Qed）
0.824