ITCMDBv1
IngredientID 20992

Hallactone a

C19H22O6

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20992
Core Entity Id
26518
Source Entity Count
1
Preferred Name
Hallactone a
Name En
Pubchem Id
442035
Smiles Canonical
CC(C)C1=C2CC3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Molecular Formula
C19H22O6
Molecular Weight
346.3790
Inchikey
WXJASYTWXBVSQZ-UOMNFSLCSA-N
Inchi
InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h6-7,10,13-16,21H,5H2,1-4H3/t10-,13+,14-,15+,16+,18-,19-/m1/s1
Isomeric Smiles
CC(C)C1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Cas Id
Ob Score
Mol Logp
1.2668
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.6080
Polar Surface Area
85.3600
Molecular Volume
277.4800
Alogp
1.2460

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Hallactone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hallactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hallactone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hallactone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,4S,5R,6R,9R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4S,5R,6R,9R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-2a,9b-dimethyl-6-(propan-2-yl)-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-2a,9b-dimethyl-6-(propan-2-yl)-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C55
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9C55
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09104
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09104
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5606
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5606
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40961984
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40961984
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106822
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106822
Role
alias
Source
HERB_v2
Preferred
No
Name
哈氏罗汉松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HA SHI LUO HAN SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hall Podocarpus*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,4S,5R,6R,9R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione2-Hydroxy-2a,9b-dimethyl-6-(propan-2-yl)-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dioneAC1L9C55C09104CHEBI:5606DTXSID40961984Q27106822哈氏罗汉松HA SHI LUO HAN SONGHall Podocarpus*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028752
Npass
NPC212275
Tcmid
9195
Pub Chem
442035
Tcmbank
TCMBANKIN021056TCMBANKIN054075
Etcm Ingredient
Hallactone A
Itcmdb Generated
ITX-INGREDIENT-65E1AA6FB857ITX-INGREDIENT-BD0FAF0E2CDB

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.13366
Jx
1.69206
Jy
1.7714
Bic
0.81945
Cic
0.51019
Phi
2.85182
Sic
0.89013
Log D
1.246
Sc 0
25
Sc 1
29
Sc 2
50
Alog P
1.246
Chi 0
17.8864
Chi 1
11.7013
Chi 2
12.3918
In Ch I
InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h6-7,10,13-16,21H,5H2,1-4H3/t10-,13+,14-,15+,16+,18-,19-/m1/s1
Mol Wt
346.3790000000001
Pmi X
186.512
Energy
101.07
Sc 3 C
19
Sc 3 P
77
Smiles
CC(C)C1=C2CC3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Zagreb
158
Chi 3 C
3.0792
Chi 3 P
11.1839
Chi V 0
14.737
Chi V 1
8.92315
Chi V 2
8.63369
Kappa 1
17.1225
Kappa 2
5.0784
Kappa 3
1.95918
Mol Log P
1.2668
Sc 3 Ch
1
Alog P Mr
87.336
Chi 3 Ch
0.2357
Dipole X
0.48565
Dipole Y
-0.88412
Dipole Z
-0.44159
Iac Mean
1.41995
In Ch Ikey
WXJASYTWXBVSQZ-UOMNFSLCSA-N
Is Chiral
0
Tcm Name
哈氏罗汉松
Admet Bbb
-1.07
Chi V 3 C
2.07598
Chi V 3 P
6.87355
Es Sum D O
24.939
Es Sum T N
0
E Adj Equ
442.541
E Adj Mag
664.386
Hba Count
5
Hbd Count
1
Iac Total
66.7378
Jurs Rasa
0.61724
Jurs Rncg
0.18301
Jurs Rncs
6.94166
Jurs Rpcg
0.24977
Jurs Rpcs
2.35274
Jurs Rpsa
0.38275
Jurs Sasa
488.336
Jurs Tasa
301.425
Jurs Tpsa
186.912
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
77.879
Shadow Xz
57.4385
Shadow Yz
40.2762
Shadow Nu
2.00545
Tcm Name2
HA SHI LUO HAN SONG
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/3703.mol2
Reference
658
Chi V 3 Ch
0.13608
Dipole Mag
1.10114
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
10.728
Es Sum Ss O
17.073
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8793
Kappa 2 Am
4.48985
Kappa 3 Am
1.68961
Num Hdonors
1
Num Chains
7
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
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
1.552
Es Sum Dss C
1.777
Es Sum S Ch3
7.792
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-248.742
Jurs Dpsa 3
73.8052
Jurs Fnsa 1
0.75468
Jurs Fnsa 2
-1.60469
Jurs Fnsa 3
-0.13215
Jurs Fpsa 1
0.24531
Jurs Fpsa 2
0.28524
Jurs Fpsa 3
0.01899
Jurs Pnsa 1
368.539
Jurs Pnsa 2
-783.625
Jurs Pnsa 3
-64.5311
Jurs Ppsa 1
119.797
Jurs Ppsa 3
9.27407
Jurs Wnsa 1
179.971
Jurs Wnsa 2
-382.673
Jurs Wnsa 3
-31.5129
Jurs Wpsa 1
58.5012
Jurs Wpsa 3
4.52886
Num Pi Bonds
0
Tcm Name En
Hall Podocarpus*
Admet Psa 2 D
82.207
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.512
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.98
Es Sum Sss Nh
0
Es Sum Ssss C
-1.565
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.246
Admet Ext Ppb
-1.56982
Drug Likeness
0.608
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
1
Es Count Dss C
5
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
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
21
Organic Count
25
Rad Of Gyration
2.95127
Shadow Xyfrac
0.63682
Shadow Xzfrac
0.62802
Shadow Yzfrac
0.66048
Strain Energy
24.2
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
346.142
Molecular Sasa
467.978
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5431
Shadow Ylength
9.02981
Shadow Zlength
6.75313
Admet Bbb Level
3
Isomeric Smiles
CC(C)C1=C2C[C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Molecular Savol
406.565
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.8549
Admet Solubility
-3.57
Canonical Smiles
CC(C)C1=C2CC3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Herb Alias Names
C09104(1S,2R,4S,5R,6R,9R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dioneAC1L9C55(1S,2R,4S,5R,6R,9R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo(7.7.1.02,4.06,17.011,16)heptadeca-11,15-diene-7,14-dioneCHEBI:5606DTXSID40961984Q271068222-Hydroxy-2a,9b-dimethyl-6-(propan-2-yl)-1a,2,2a,4a,4b,5,9b,9c-octahydro-3H,8H-furo[2',3',4':4,5]oxireno[7,8]naphtho[2,1-c]pyran-3,8-dione
Minimized Energy
76.87
Molecular Weight
346.140
Molecular Volume
277.48
Molecular Weight
346.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
123.923
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.332
Admet Ext Hepatotoxic
-3.91993
Admet Unknown Alog P98
0
Molecular Surface Area
327.74
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
6
Molecular Polar Surface Area
85.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.264
Admet Ext Ppb Applicability#Md
12.499
Fda Maximum Daily Dose (Fdamdd)
0.161
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.43552
Admet Ext Ppb Applicability#Mdpvalue
0.026831
Molecular Fractional Polar Surface Area
0.26
Admet Ext Hepatotoxic Applicability#Md
10.5756
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.246014
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.021863
Quantitative Estimate Of Drug Likeness（Qed）
0.608