Relationship Network
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Herb: 3Ingredient: 1Target: 9Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29999
- Core Entity Id
- 36529
- Source Entity Count
- 1
- Preferred Name
- Pinguisone
- Name En
- Pubchem Id
- 442388
- Smiles Canonical
- CC1CC(=O)C2(C1(CC3=C(C2C)C=CO3)C)C
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- LJFIDWTVIFBAAF-ZMRCNFHJSA-N
- Inchi
- InChI=1S/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10-,14+,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C
- Cas Id
- 22489-40-3
- Ob Score
- 66.0678
- Mol Logp
- 3.5607
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6840
- Polar Surface Area
- 30.2100
- Molecular Volume
- 206.8200
- Alogp
- 2.8190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pinguisone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pinguisone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pinguisone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pinguisone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinguisone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f][1]benzoxol-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f]benzofuran-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
22489-40-3
Role
alias
Source
HERB_v2
Preferred
No
Name
22489-40-3
Role
alias
Source
TCMBank
Preferred
No
Name
22489-40-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CQ5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CQ5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9CQ5
Role
alias
Source
HERB_v2
Preferred
No
Name
C09710
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09710
Role
alias
Source
TCMBank
Preferred
No
Name
C09710
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8216
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8216
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8216
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50331816
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331816
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50331816
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107976
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107976
Role
alias
Source
itcmdb_public
Preferred
No
Name
pinguisone
Role
alias
Source
TCMBank
Preferred
No
Name
龙芽草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG YA CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairyvein Agrimonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-5-one(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f][1]benzoxol-5-one(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f]benzofuran-5-one22489-40-3AC1L9CQ5C09710CHEBI:8216DTXSID50331816Q27107976龙芽草LONG YA CAOHairyvein Agrimonia
Cross References
Trusted external identifiers retained for this final record.
Cas
22489-40-3
Herb
HBIN039962
Npass
NPC73577
Tcmid
17372
Tcmsp
MOL010189
Sym Map
SMIT11254SMIT17225
Pub Chem
442388
Tcmbank
TCMBANKIN008927TCMBANKIN051677
Etcm Ingredient
Pinguisone
Itcmdb Generated
ITX-INGREDIENT-527A12FD9C0BITX-INGREDIENT-68CEE6DE924D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
2.1861
Jy
2.23645
Bic
0.83139
Cic
0.35294
Phi
1.97666
Sic
0.91365
Log D
2.819
Sc 0
17
Sc 1
19
Sc 2
32
Alog P
2.819
Chi 0
12.4223
Chi 1
7.90953
Chi 2
8.08559
In Ch I
InChI=1S/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10-,14+,15-/m1/s1
Mol Wt
232.323
Pmi X
89.8291
Cas Id
22489-40-3
Energy
44.78
Sc 3 C
13
Sc 3 P
50
Smiles
CC1CC(=O)C2(C1(CC3=C(C2C)C=CO3)C)C
Zagreb
102
Chi 3 C
2.04364
Chi 3 P
8.04129
Chi V 0
11.0401
Chi V 1
6.50559
Chi V 2
6.34574
Kappa 1
12.0554
Kappa 2
3.51562
Kappa 3
1.2544
Mol Log P
3.560700000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.515
Chi 3 Ch
0
Dipole X
0.11849
Dipole Y
0.64855
Dipole Z
0.31178
Iac Mean
1.23534
In Ch Ikey
LJFIDWTVIFBAAF-ZMRCNFHJSA-N
Is Chiral
0
Ob Score
66.0678235266.06782466.068
Suppress
1
Tcm Name
龙芽草
Admet Bbb
0.245
Chi V 3 C
1.68927
Chi V 3 P
5.98508
Es Sum D O
12.457
Es Sum T N
0
E Adj Equ
243.351
E Adj Mag
384
Hba Count
2
Hbd Count
0
Iac Total
45.7079
Jurs Rasa
0.83359
Jurs Rncg
0.3416
Jurs Rncs
8.34516
Jurs Rpcg
0.46865
Jurs Rpcs
0.67915
Jurs Rpsa
0.1664
Jurs Sasa
382.459
Jurs Tasa
318.815
Jurs Tpsa
63.6448
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
55.6599
Shadow Xz
42.1253
Shadow Yz
38.3926
Shadow Nu
1.52276
Tcm Name2
LONG YA CAO
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/6899.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.7293
Es Sum Aa N
0
Es Sum Aa O
5.617
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.064
Kappa 2 Am
3.03716
Kappa 3 Am
1.04634
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.81
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.339
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.436
Es Sum S Ch3
8.828
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-180.543
Jurs Dpsa 3
33.627
Jurs Fnsa 1
0.73602
Jurs Fnsa 2
-0.69415
Jurs Fnsa 3
-0.08065
Jurs Fpsa 1
0.26397
Jurs Fpsa 2
0.0787
Jurs Fpsa 3
0.00728
Jurs Pnsa 1
281.501
Jurs Pnsa 2
-265.483
Jurs Pnsa 3
-30.8423
Jurs Ppsa 1
100.958
Jurs Ppsa 3
2.78461
Jurs Wnsa 1
107.663
Jurs Wnsa 2
-101.536
Jurs Wnsa 3
-11.7959
Jurs Wpsa 1
38.6123
Jurs Wpsa 3
1.065
Num Pi Bonds
0
Tcm Name En
Hairyvein Agrimonia
Admet Psa 2 D
29.855
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.629
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.715
Es Sum Sss Nh
0
Es Sum Ssss C
-0.17
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.819
Admet Ext Ppb
0.669612
Drug Likeness
0.684
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
14
Organic Count
17
Rad Of Gyration
2.27093
Shadow Xyfrac
0.63863
Shadow Xzfrac
0.6509
Shadow Yzfrac
0.67079
Strain Energy
9.11
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
232.146
Molecular Sasa
397.752
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.92722
Shadow Ylength
8.77932
Shadow Zlength
6.5192
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C
Molecular Savol
343.594
Molecule Weight
232.35
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.11252
Admet Solubility
-4.458
Canonical Smiles
CC1CC(=O)C2(C1(CC3=C(C2C)C=CO3)C)C
Herb Alias Names
22489-40-3(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-5-oneC09710AC1L9CQ5CHEBI:8216DTXSID50331816Q27107976
Minimized Energy
35.67
Molecular Weight
232.150
Molecular Volume
206.82
Molecular Weight
232.32
Num Macro Chains
0
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
0
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
11254.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
60.2293
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.213
Admet Ext Hepatotoxic
-1.70236
Admet Unknown Alog P98
0
Molecular Surface Area
259.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
30.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.151
Admet Ext Ppb Applicability#Md
9.10411
Fda Maximum Daily Dose (Fdamdd)
0.224
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3583
Admet Ext Ppb Applicability#Mdpvalue
0.994915
Molecular Fractional Polar Surface Area
0.116
Admet Ext Hepatotoxic Applicability#Md
9.87931
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.115885
Quantitative Estimate Of Drug Likeness（Qed）
0.684