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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31023
- Core Entity Id
- 37666
- Source Entity Count
- 1
- Preferred Name
- Pterosin z
- Name En
- Pubchem Id
- 134977
- Smiles Canonical
- CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)C
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- YKQBHPHKXJKKAB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H20O2/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7,16H,5-6,8H2,1-4H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6032
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8510
- Polar Surface Area
- 37.2900
- Molecular Volume
- 209.5700
- Alogp
- 3.4630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pterosin Z
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pterosin z
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pterosin z
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pterosin z
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
34169-69-2
Role
alias
Source
HERB_v2
Preferred
No
Name
34169-69-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL567819
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL567819
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30955711
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30955711
Role
alias
Source
HERB_v2
Preferred
No
Name
HQ 2
Role
alias
Source
HERB_v2
Preferred
No
Name
HQ 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypolepin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Hypolepin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
PterosinZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
PterosinZ
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1742692
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1742692
Role
alias
Source
itcmdb_public
Preferred
No
Name
蕨; 金毛狗; 姬蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eastern Bracken Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-2,3-Dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one34169-69-26-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-oneCHEMBL567819DTXSID30955711HQ 2Hypolepin BPterosinZSCHEMBL1742692蕨; 金毛狗; 姬蕨JUEEastern Bracken Fern
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041215
Npass
NPC112903
Tcmid
18147
Pub Chem
134977
Tcmbank
TCMBANKIN032718TCMBANKIN054165
Etcm Ingredient
Pterosin Z
Itcmdb Generated
ITX-INGREDIENT-B7364001C19DITX-INGREDIENT-79A55F746876
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61687
Jx
2.58963
Jy
2.62693
Bic
0.81106
Cic
0.47058
Phi
2.86134
Sic
0.88487
Log D
3.463
Sc 0
17
Sc 1
18
Sc 2
28
Alog P
3.463
Chi 0
12.7925
Chi 1
7.88104
Chi 2
7.84344
In Ch I
InChI=1S/C15H20O2/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7,16H,5-6,8H2,1-4H3
Mol Wt
232.323
Pmi X
75.912
Energy
46.01
Sc 3 C
10
Sc 3 P
38
Smiles
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)C
Zagreb
92
Chi 3 C
2.05915
Chi 3 P
6.45254
Chi V 0
11.0541
Chi V 1
6.15836
Chi V 2
5.69453
Kappa 1
13.4321
Kappa 2
4.59183
Kappa 3
2.17174
Mol Log P
2.60324
Sc 3 Ch
0
Alog P Mr
70.454
Chi 3 Ch
0
Dipole X
0.21444
Dipole Y
-4.52784
Dipole Z
-0.28838
Iac Mean
1.23534
In Ch Ikey
YKQBHPHKXJKKAB-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
蕨; 金毛狗; 姬蕨
Admet Bbb
0.313
Chi V 3 C
1.53042
Chi V 3 P
3.85146
Es Sum D O
12.344
Es Sum T N
0
E Adj Equ
215.188
E Adj Mag
325.212
Hba Count
1
Hbd Count
1
Iac Total
45.7079
Jurs Rasa
0.79496
Jurs Rncg
0.35857
Jurs Rncs
19.5171
Jurs Rpcg
0.61935
Jurs Rpcs
2.54304
Jurs Rpsa
0.20503
Jurs Sasa
418.057
Jurs Tasa
332.34
Jurs Tpsa
85.7169
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
66.9011
Shadow Xz
43.9194
Shadow Yz
29.4489
Shadow Nu
2.34532
Tcm Name2
JUE
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/7143.mol2
Reference
6, 2732, 2931, 3102
Chi V 3 Ch
0
Dipole Mag
4.54206
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
9.1
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3107
Kappa 2 Am
3.95127
Kappa 3 Am
1.80575
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.124
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.489
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.253
Es Sum S Ch3
8.093
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-348.98
Jurs Dpsa 3
44.8801
Jurs Fnsa 1
0.91738
Jurs Fnsa 2
-1.01317
Jurs Fnsa 3
-0.10245
Jurs Fpsa 1
0.08261
Jurs Fpsa 2
0.02252
Jurs Fpsa 3
0.0049
Jurs Pnsa 1
383.519
Jurs Pnsa 2
-423.562
Jurs Pnsa 3
-42.8289
Jurs Ppsa 1
34.5382
Jurs Ppsa 3
2.05117
Jurs Wnsa 1
160.333
Jurs Wnsa 2
-177.073
Jurs Wnsa 3
-17.9049
Jurs Wpsa 1
14.439
Jurs Wpsa 3
0.8575
Num Pi Bonds
0
Tcm Name En
Eastern Bracken Fern
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.61
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.267
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.463
Admet Ext Ppb
1.86579
Drug Likeness
0.851
Es Count Aa Ch
1
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
1
Es Count S Ch3
4
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
20
Num Ring Bonds
10
Organic Count
17
Rad Of Gyration
2.26109
Shadow Xyfrac
0.61363
Shadow Xzfrac
0.6093
Shadow Yzfrac
0.6335
Strain Energy
19.26
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
232.146
Molecular Sasa
424.024
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.002
Shadow Ylength
8.38514
Shadow Zlength
5.54381
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)C
Molecular Savol
367.44
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.10438
Admet Solubility
-4.015
Canonical Smiles
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)C
Herb Alias Names
34169-69-26-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-oneHQ 2Hypolepin B2,3-Dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-PterosinZCHEMBL567819SCHEMBL1742692DTXSID30955711
Minimized Energy
26.75
Molecular Weight
232.150
Molecular Volume
209.57
Molecular Weight
232.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.161
Admet Ext Hepatotoxic
-3.92053
Admet Unknown Alog P98
0
Molecular Surface Area
272.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.186
Admet Ext Ppb Applicability#Md
10.8327
Fda Maximum Daily Dose (Fdamdd)
0.161
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5053
Admet Ext Ppb Applicability#Mdpvalue
0.574042
Molecular Fractional Polar Surface Area
0.137
Admet Ext Hepatotoxic Applicability#Md
10.909
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008245
Quantitative Estimate Of Drug Likeness（Qed）
0.851