ITCMDBv1
IngredientID 30456

Ponalactone a

C19H22O6

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30456
Core Entity Id
37039
Source Entity Count
1
Preferred Name
Ponalactone a
Name En
Pubchem Id
442079
Smiles Canonical
CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O
Molecular Formula
C19H22O6
Molecular Weight
346.3790
Inchikey
KDORDIOOUCRJPK-PAFIYYKWSA-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/h5-7,10,12-16,21H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1
Isomeric Smiles
CC(C)[C@@H]1C2=C[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
1.1303
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.5660
Polar Surface Area
85.3600
Molecular Volume
276.1100
Alogp
1.3210

Names

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

Name
Ponalactone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ponalactone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ponalactone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ponalactone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
台湾罗汉松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN LUO HAN SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nakai Podocarpus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2R,4S,5R,6R,9R,12R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4S,5R,6R,9R,12R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
33722-77-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
33722-77-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9C7T
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9C7T
Role
alias
Source
HERB_v2
Preferred
No
Name
C09174
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09174
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8330
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8330
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID40282828
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40282828
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90331734
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90331734
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108046
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108046
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

台湾罗汉松TAI WAN LUO HAN SONGNakai Podocarpus(1S,2R,4S,5R,6R,9R,12R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione33722-77-9AC1L9C7TC09174CHEBI:8330DTXCID40282828DTXSID90331734Q27108046

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040532
Npass
NPC299844
Tcmid
17685
Sym Map
SMIT17289
Pub Chem
442079
Tcmbank
TCMBANKIN056990
Itcmdb Generated
ITX-INGREDIENT-E41185BE971F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.97366
Jx
1.69156
Jy
1.77109
Bic
0.78773
Cic
0.67019
Phi
2.85182
Sic
0.85568
Log D
1.321
Sc 0
25
Sc 1
29
Sc 2
50
Type
Other ingredients
Alog P
1.321
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/h5-7,10,12-16,21H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1
Mol Wt
346.3790000000001
Pmi X
192.382
Energy
106.79
Sc 3 C
19
Sc 3 P
77
Smiles
[C@]12([H])[C@]([H])(O1)[C@@]3(C([H])([H])[H])[C@@]([H])([C@]([H])(OC4=O)C([H])=C5C3=C([H])C(=O)O[C@@]5(C([H])(C([H])([H])[H])C([H])([H])[H])[H])[C@]4(C([H])([H])[H])[C@@]2([H])O[H]
Zagreb
158
Chi 3 C
3.0792
Chi 3 P
11.1839
Chi V 0
14.6846
Chi V 1
8.89827
Chi V 2
8.66064
Kappa 1
17.1225
Kappa 2
5.0784
Kappa 3
1.95918
Mol Log P
1.1303
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
86.651
Chi 3 Ch
0.2357
Dipole X
0.28675
Dipole Y
0.28993
Dipole Z
-0.28428
Iac Mean
1.41995
In Ch Ikey
KDORDIOOUCRJPK-PAFIYYKWSA-N
Is Chiral
0
Suppress
0
Tcm Name
台湾罗汉松
Admet Bbb
-1.047
Chi V 3 C
2.10705
Chi V 3 P
6.8622
Es Sum D O
24.933
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
0.60839
Jurs Rncg
0.17523
Jurs Rncs
6.53403
Jurs Rpcg
0.23852
Jurs Rpcs
2.24677
Jurs Rpsa
0.3916
Jurs Sasa
490.285
Jurs Tasa
298.285
Jurs Tpsa
192
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
79.0761
Shadow Xz
55.9321
Shadow Yz
40.957
Shadow Nu
1.90771
Tcm Name2
TAI WAN LUO HAN SONG
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/6980.mol2
Reference
658
Chi V 3 Ch
0.13608
Dipole Mag
0.49709
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
10.719
Es Sum Ss O
17.078
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
3.466
Es Sum Dss C
1.05
Es Sum S Ch3
7.807
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-306.242
Jurs Dpsa 3
77.2174
Jurs Fnsa 1
0.81231
Jurs Fnsa 2
-1.80387
Jurs Fnsa 3
-0.13798
Jurs Fpsa 1
0.18768
Jurs Fpsa 2
0.22522
Jurs Fpsa 3
0.01951
Jurs Pnsa 1
398.264
Jurs Pnsa 2
-884.409
Jurs Pnsa 3
-67.6481
Jurs Ppsa 1
92.0215
Jurs Ppsa 3
9.56927
Jurs Wnsa 1
195.263
Jurs Wnsa 2
-433.613
Jurs Wnsa 3
-33.1669
Jurs Wpsa 1
45.1168
Jurs Wpsa 3
4.69167
Num Pi Bonds
0
Tcm Name En
Nakai 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
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.46
Es Sum Sss Nh
0
Es Sum Ssss C
-1.597
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.321
Admet Ext Ppb
-1.36909
Drug Likeness
0.566
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
4
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
2.93761
Shadow Xyfrac
0.62565
Shadow Xzfrac
0.57447
Shadow Yzfrac
0.6182
Strain Energy
22.37
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
346.142
Molecular Sasa
465.822
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6286
Shadow Ylength
9.27382
Shadow Zlength
7.14394
Admet Bbb Level
3
Isomeric Smiles
CC(C)[C@@H]1C2=C[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
405.58
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.33678
Admet Solubility
-3.636
Canonical Smiles
CC(C)C1C2=CC3C4C(C(C5C(C4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C
Herb Alias Names
33722-77-9DTXSID90331734C09174(1S,2R,4S,5R,6R,9R,12R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dioneAC1L9C7T(1S,2R,4S,5R,6R,9R,12R,17R)-5-hydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo(7.7.1.02,4.06,17.011,16)heptadeca-10,15-diene-7,14-dioneCHEBI:8330DTXCID40282828Q27108046
Minimized Energy
84.42
Molecular Volume
276.11
Molecular Weight
346.374
Num Macro Chains
0
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
-2.61
Admet Ext Hepatotoxic
-5.1346
Admet Unknown Alog P98
0
Molecular Surface Area
327.24
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
0.266
Admet Ext Ppb Applicability#Md
13.7982
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.33689
Admet Ext Ppb Applicability#Mdpvalue
0.000255
Molecular Fractional Polar Surface Area
0.26
Admet Ext Hepatotoxic Applicability#Md
10.982
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.27562
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006562