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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2169
- Core Entity Id
- 5599
- Source Entity Count
- 1
- Preferred Name
- 2-methyl-5-(2-phenylethyl)resorcinol
- Name En
- Pubchem Id
- 10376477
- Smiles Canonical
- CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O
- Molecular Formula
- C15H16O2
- Molecular Weight
- 228.2910
- Inchikey
- ZGLHZPWZOCCDAY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O2/c1-11-14(16)9-13(10-15(11)17)8-7-12-5-3-2-4-6-12/h2-6,9-10,16-17H,7-8H2,1H3
- Isomeric Smiles
- CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O
- Cas Id
- 162411-67-8
- Ob Score
- 20.4937
- Mol Logp
- 3.1914
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8470
- Polar Surface Area
- 40.4600
- Molecular Volume
- 186.9300
- Alogp
- 4.2630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(3,5-dihydroxy-4-methylphenyl)-2-phenylethane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(3,5-dihydroxy-4-methylphenyl)-2-phenylethane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(3,5-dihydroxy-4-methylphenyl)-2-phenylethane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methyl-5-(2-Phenylethyl)Resorcinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl-5-(2-phenylethyl)resorcinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-5-(2-phenylethyl)resorcinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methyl-5-(2-phenylethyl)resorcinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-5-(2-phenylethyl)resorcinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Benzenediol, 2-methyl-5-(2-phenylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenediol, 2-methyl-5-(2-phenylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
162411-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
162411-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYL-5-(2-PHENYLETHYL)BENZENE-1,3-DIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYL-5-(2-PHENYLETHYL)BENZENE-1,3-DIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-5-(2-phenylethyl)benzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-4-methylbibenzyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-4-methylbibenzyl
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464662
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464662
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80389764
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80389764
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20438942
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20438942
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1199
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1199
Role
alias
Source
itcmdb_public
Preferred
No
Name
STILBOSTEMIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
STILBOSTEMIN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0000814
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0000814
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stilbostemin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
百部科植物
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Stemona cf
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
百部
Role
TCM_name
Source
TCMBank
Preferred
No
Name
直立百部Stemona sessilifolia (Miq.)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI BU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(3,5-dihydroxy-4-methylphenyl)-2-phenylethane1,3-Benzenediol, 2-methyl-5-(2-phenylethyl)-162411-67-82-METHYL-5-(2-PHENYLETHYL)BENZENE-1,3-DIOL3,5-dihydroxy-4-methylbibenzylCHEMBL464662DTXCID80389764DTXSID20438942HY-N1199STILBOSTEMIN Bstarbld0000814百部科植物Stemona cf百部直立百部Stemona sessilifolia (Miq.)BAI BU9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)
Cross References
Trusted external identifiers retained for this final record.
Cas
162411-67-8
Herb
HBIN001051HBIN005990HBIN044950
Npass
NPC174981
Tcmid
20363
Tcmsp
MOL009439
Sym Map
SMIT10568SMIT26942
Tcm Id
9689
Pub Chem
10376477
Tcmbank
TCMBANKIN016737TCMBANKIN019508TCMBANKIN039887TCMBANKIN057843
Etcm Ingredient
2-methyl-5-(2-phenylethyl)resorcinol
Itcmdb Generated
ITX-INGREDIENT-42704429EE27ITX-INGREDIENT-B03895F3BB69ITX-INGREDIENT-83F62B1E00BB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.93982
Jx
2.0718
Jy
2.1067
Bic
0.64118
Cic
1.14763
Phi
3.56868
Sic
0.71923
Log D
4.248
Sc 0
17
Sc 1
18
Sc 2
24
Type
Other ingredients
Alog P
4.263
Chi 0
12.2507
Chi 1
8.1647
Chi 2
7.2325
In Ch I
InChI=1S/C15H16O2/c1-11-14(16)9-13(10-15(11)17)8-7-12-5-3-2-4-6-12/h2-6,9-10,16-17H,7-8H2,1H3
Mol Wt
228.291
Pmi X
55.8099
Cas Id
162411-67-8
Energy
25.49
Sc 3 C
5
Sc 3 P
29
Smiles
c1(O[H])c([H])c(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c(O[H])c1C([H])([H])[H]
Zagreb
84
37 Flag
37
Chi 3 C
1.0721
Chi 3 P
5.91328
Chi V 0
9.85009
Chi V 1
5.7197
Chi V 2
4.24466
C Count
15
Kappa 1
13.4321
Kappa 2
6.25
Kappa 3
3.72889
Mol Log P
3.191420000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.825
Chi 3 Ch
0
Dipole X
1.76135
Dipole Y
1.97325
Dipole Z
-0.00024
Iac Mean
1.26853
In Ch Ikey
ZGLHZPWZOCCDAY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.49368220.4936823320.494
Suppress
0
Tcm Name
百部科植物
Admet Bbb
0.505
Chi V 3 C
0.4898
Chi V 3 P
2.95782
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
0
Hbd Count
2
Iac Total
41.8616
Jurs Rasa
0.78264
Jurs Rncg
0.28745
Jurs Rncs
13.1207
Jurs Rpcg
0.47249
Jurs Rpcs
3.42363
Jurs Rpsa
0.21735
Jurs Sasa
420.006
Jurs Tasa
328.717
Jurs Tpsa
91.2885
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
69.769
Shadow Xz
40.1122
Shadow Yz
20.4271
Shadow Nu
4.1512
Tcm Name2
Stemona cf
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2007_3d_all/20379.mol2
Reference
3751
Chi V 3 Ch
0
Dipole Mag
2.64501
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
19.236
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8341
Kappa 2 Am
5.12653
Kappa 3 Am
2.93061
Num Hdonors
2
Num Chains
4
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
13.614
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.066
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
1.7
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-380.878
Jurs Dpsa 3
48.3257
Jurs Fnsa 1
0.95342
Jurs Fnsa 2
-1.19571
Jurs Fnsa 3
-0.1123
Jurs Fpsa 1
0.04657
Jurs Fpsa 2
0.00759
Jurs Fpsa 3
0.00276
Jurs Pnsa 1
400.442
Jurs Pnsa 2
-502.203
Jurs Pnsa 3
-47.1631
Jurs Ppsa 1
19.5636
Jurs Ppsa 3
1.16256
Jurs Wnsa 1
168.188
Jurs Wnsa 2
-210.928
Jurs Wnsa 3
-19.8088
Jurs Wpsa 1
8.21683
Jurs Wpsa 3
0.48828
Num Pi Bonds
0
Tcm Name En
BAI BU
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
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
1.716
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
4.263
Admet Ext Ppb
2.49094
Drug Likeness
0.847
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
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
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
2.917
Shadow Xyfrac
0.63524
Shadow Xzfrac
0.83568
Shadow Yzfrac
0.77207
Strain Energy
28.03
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
228.115
Molecular Sasa
434.595
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1158
Shadow Ylength
7.78062
Shadow Zlength
3.4004
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O
Molecular Savol
381.757
Molecule Weight
228.31
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.20663
Admet Solubility
-3.777
Canonical Smiles
CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O
Minimized Energy
-2.54
Molecular Weight
228.120
Molecular Volume
186.93
Molecular Weight
228.29
Num Macro Chains
0
Molecular Formula
C15H16O2
Molecular Formula
C15H16O2
Molecular Formula
C15H16O2
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
18
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
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.98
Admet Ext Hepatotoxic
-2.9552
Admet Unknown Alog P98
0
Molecular Surface Area
244.18
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
0.201
Admet Ext Ppb Applicability#Md
9.63407
Fda Maximum Daily Dose (Fdamdd)
0.525
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6674
Admet Ext Ppb Applicability#Mdpvalue
0.965349
Molecular Fractional Polar Surface Area
0.165
Admet Ext Hepatotoxic Applicability#Md
9.92411
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000061
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.105711
Quantitative Estimate Of Drug Likeness（Qed）
0.847