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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30229
- Core Entity Id
- 36785
- Source Entity Count
- 1
- Preferred Name
- Plenolin
- Name En
- Pubchem Id
- 154731120
- Smiles Canonical
- CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)O
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- ICKWITMQEROMDG-ZIXXKTFOSA-N
- Inchi
- InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O
- Cas Id
- Ob Score
- 68.2622
- Mol Logp
- 1.3262
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6700
- Polar Surface Area
- 63.6000
- Molecular Volume
- 220.5400
- Alogp
- 1.4250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11alpha,13-dihydrohelenalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11alpha,13-dihydrohelenalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11alpha,13-dihydrohelenalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Plenolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Plenolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Plenolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Plenolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
plenolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
堆心菊; 多边花白莱氏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sneezeweed; Manyradiate Bailai’s Chrysanthemum*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[7,6-d]furan-2,8-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[7,6-d]furan-2,8-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3aR,5R,5aR,8aR,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,3AS,4S,4AR,7AR,8R,9AR)-3,3A,4,4A,7A,8,9,9A-OCTAHYDRO-4-HYDROXY-3,4A,8-TRIMETHYLAZULENO(6,5-B)FURAN-2,5-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3AS,4S,4AR,7AR,8R,9AR)-3,3A,4,4A,7A,8,9,9A-OCTAHYDRO-4-HYDROXY-3,4A,8-TRIMETHYLAZULENO(6,5-B)FURAN-2,5-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
11,13-Dihyrdrohelenalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
11,13-Dihyrdrohelenalin
Role
alias
Source
HERB_v2
Preferred
No
Name
11alpha,13-dihydrohelenalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
11alpha,13-dihydrohelenalin
Role
alias
Source
HERB_v2
Preferred
No
Name
34257-95-9
Role
alias
Source
HERB_v2
Preferred
No
Name
34257-95-9
Role
alias
Source
TCMBank
Preferred
No
Name
34257-95-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O3DU3
Role
alias
Source
TCMBank
Preferred
No
Name
C09531
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8268
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8268
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL188283
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL188283
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrohelenalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrohelenalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Plenolin
Role
alias
Source
TCMBank
Preferred
No
Name
Plenolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Plenolin
Role
alias
Source
HERB_v2
Preferred
No
Name
T7Z3NV8U7T
Role
alias
Source
HERB_v2
Preferred
No
Name
T7Z3NV8U7T
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11alpha,13-dihydrohelenalin堆心菊; 多边花白莱氏菊Sneezeweed; Manyradiate Bailai’s Chrysanthemum*(1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione(1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[7,6-d]furan-2,8-dione(1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[7,6-d]furan-2,8-quinone(1S,3aR,5R,5aR,8aR,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione(3S,3AS,4S,4AR,7AR,8R,9AR)-3,3A,4,4A,7A,8,9,9A-OCTAHYDRO-4-HYDROXY-3,4A,8-TRIMETHYLAZULENO(6,5-B)FURAN-2,5-DIONE11,13-Dihyrdrohelenalin34257-95-9AC1O3DU3C09531CHEBI:8268CHEMBL188283DihydrohelenalinT7Z3NV8U7T
Cross References
Trusted external identifiers retained for this final record.
Cas
34257-95-9
Herb
HBIN000340HBIN040249
Tcmid
17544
Tcmsp
MOL011694
Sym Map
SMIT01579SMIT12564
Tcm Id
1108917444
Pub Chem
15473112030329103547354364540442294
Tcmbank
TCMBANKIN002882TCMBANKIN012381TCMBANKIN053168
Etcm Ingredient
Plenolin
Itcmdb Generated
ITX-INGREDIENT-1D4329014F16ITX-INGREDIENT-7FE146FDFF2C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78714
Jx
2.00224
Jy
2.07457
Bic
0.82599
Cic
0.46078
Phi
2.73538
Sic
0.89152
Log D
1.425
Sc 0
19
Sc 1
21
Sc 2
34
Alog P
1.425
Chi 0
13.9472
Chi 1
8.86893
Chi 2
8.86211
In Ch I
InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1
Mol Wt
264.321
Pmi X
112.814
Energy
70.08
Sc 3 C
12
Sc 3 P
51
Smiles
CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)O
Zagreb
110
Chi 3 C
2.02649
Chi 3 P
8.41491
Chi V 0
11.4979
Chi V 1
6.98217
Chi V 2
6.53102
Kappa 1
13.9592
Kappa 2
4.5
Kappa 3
1.77162
Mol Log P
1.3262
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.894
Chi 3 Ch
0
Dipole X
-1.23495
Dipole Y
1.31431
Dipole Z
-0.41773
Iac Mean
1.36125
In Ch Ikey
ICKWITMQEROMDG-ZIXXKTFOSA-N
Is Chiral
0
Ob Score
68.26215585
Suppress
1
Tcm Name
堆心菊; 多边花白莱氏菊
Admet Bbb
-0.732
Chi V 3 C
1.42617
Chi V 3 P
5.5204
Es Sum D O
23.992
Es Sum T N
0
E Adj Equ
273.526
E Adj Mag
413.947
Hba Count
3
Hbd Count
1
Iac Total
53.0888
Jurs Rasa
0.64061
Jurs Rncg
0.24661
Jurs Rncs
6.97599
Jurs Rpcg
0.37084
Jurs Rpcs
2.32879
Jurs Rpsa
0.35938
Jurs Sasa
409.823
Jurs Tasa
262.539
Jurs Tpsa
147.284
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
60.2266
Shadow Xz
47.6447
Shadow Yz
37.1479
Shadow Nu
1.83257
Tcm Name2
DUI XIN JU
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6944.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.85121
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
10.772
Es Sum Ss O
5.409
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.005
Kappa 2 Am
3.99632
Kappa 3 Am
1.52999
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.51
Es Sum Dss C
-0.273
Es Sum S Ch3
5.688
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-334.467
Jurs Dpsa 3
58.1754
Jurs Fnsa 1
0.90806
Jurs Fnsa 2
-1.44197
Jurs Fnsa 3
-0.13291
Jurs Fpsa 1
0.09193
Jurs Fpsa 2
0.06555
Jurs Fpsa 3
0.00904
Jurs Pnsa 1
372.145
Jurs Pnsa 2
-590.952
Jurs Pnsa 3
-54.4675
Jurs Ppsa 1
37.6781
Jurs Ppsa 3
3.70784
Jurs Wnsa 1
152.514
Jurs Wnsa 2
-242.186
Jurs Wnsa 3
-22.3221
Jurs Wpsa 1
15.4413
Jurs Wpsa 3
1.51955
Num Pi Bonds
0
Tcm Name En
Sneezeweed; Manyradiate Bailai’s Chrysanthemum*
Admet Psa 2 D
64.347
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.717
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.432
Es Sum Sss Nh
0
Es Sum Ssss C
-0.805
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.425
Admet Ext Ppb
-1.6462
Drug Likeness
0.67
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
3
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
20
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.38792
Shadow Xyfrac
0.59496
Shadow Xzfrac
0.69269
Shadow Yzfrac
0.67251
Strain Energy
18.83
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
264.136
Molecular Sasa
414.392
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.227
Shadow Ylength
9.01636
Shadow Zlength
6.12638
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O
Molecular Savol
359.96
Molecule Weight
264.35
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.44665
Admet Solubility
-2.872
Canonical Smiles
CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)O
Herb Alias Names
PlenolinDihydrohelenalin11,13-Dihyrdrohelenalin34257-95-9T7Z3NV8U7TCHEBI:8268CHEMBL188283(1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione(3S,3AS,4S,4AR,7AR,8R,9AR)-3,3A,4,4A,7A,8,9,9A-OCTAHYDRO-4-HYDROXY-3,4A,8-TRIMETHYLAZULENO(6,5-B)FURAN-2,5-DIONE
Minimized Energy
51.25
Molecular Weight
264.140
Molecular Volume
220.54
Molecular Weight
264.317264.32 g/mol
Molecule Formula
C15H20O4
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1579.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.57
Admet Ext Hepatotoxic
-3.51618
Admet Unknown Alog P98
0
Molecular Surface Area
263.4
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.269
Admet Ext Ppb Applicability#Md
8.58559
Fda Maximum Daily Dose (Fdamdd)
0.907
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.23359
Admet Ext Ppb Applicability#Mdpvalue
0.999564
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
8.4466
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.308776
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.728622
Quantitative Estimate Of Drug Likeness（Qed）
0.670