ITCMDBv1
IngredientID 30298

Podolactone b

C19H22O9

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30298
Core Entity Id
36862
Source Entity Count
1
Preferred Name
Podolactone b
Name En
Pubchem Id
442078
Smiles Canonical
CC12C3C(C4C5(O4)C(OC(=O)C=C5C3(C6C(C1O)O6)C)C(C)(CO)O)OC2=O
Molecular Formula
C19H22O9
Molecular Weight
394.3760
Inchikey
LCHSSOYHOCFOEO-AXEBLSJMSA-N
Inchi
InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16+,17+,18+,19-/m0/s1
Isomeric Smiles
C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@@H]6[C@H]([C@@H]1O)O6)C)[C@@](C)(CO)O)OC2=O
Cas Id
Ob Score
Mol Logp
-1.5712
Num H Donors
3
Num H Acceptors
9
Num Rotatable Bonds
2
Drug Likeness
0.3740
Polar Surface Area
138.3500
Molecular Volume
300.8100
Alogp
-1.4780

Names

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

Name
Podolactone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Podolactone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Podolactone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
podolactone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-((2R)-1,2-dihydroxypropan-2-yl)-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo(8.7.1.02,4.04,9.011,13.015,18)octadec-8-ene-7,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-[(2R)-1,2-dihydroxypropan-2-yl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
26804-82-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
26804-82-0
Role
alias
Source
HERB_v2
Preferred
No
Name
C09172
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09172
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8278
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8278
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80282827
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80282827
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331733
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30331733
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108029
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108029
Role
alias
Source
itcmdb_public
Preferred
No
Name
百日青
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI RI QING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thitmin
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-((2R)-1,2-dihydroxypropan-2-yl)-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo(8.7.1.02,4.04,9.011,13.015,18)octadec-8-ene-7,16-dione(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-[(2R)-1,2-dihydroxypropan-2-yl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione26804-82-0C09172CHEBI:8278DTXCID80282827DTXSID30331733Q27108029百日青BAI RI QINGThitmin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040354
Tcmid
17576
Pub Chem
442078
Tcmbank
TCMBANKIN010140TCMBANKIN056984
Etcm Ingredient
Podolactone B
Itcmdb Generated
ITX-INGREDIENT-7ECD4C2047A6ITX-INGREDIENT-5E1E5807474E

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.0661
Jx
1.51223
Jy
1.60479
Bic
0.78649
Cic
0.74124
Phi
2.89154
Sic
0.8458
Log D
-1.478
Sc 0
28
Sc 1
33
Sc 2
60
Alog P
-1.478
Chi 0
20.0161
Chi 1
13.0406
Chi 2
14.2519
In Ch I
InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16+,17+,18+,19-/m0/s1
Mol Wt
394.3760000000002
Pmi X
215.836
Energy
161.68
Sc 3 C
26
Sc 3 P
94
Smiles
CC12C3C(C4C5(O4)C(OC(=O)C=C5C3(C6C(C1O)O6)C)C(C)(CO)O)OC2=O
Zagreb
186
Chi 3 C
4.14749
Chi 3 P
13.0778
Chi V 0
15.617
Chi V 1
9.53212
Chi V 2
9.60089
Kappa 1
18.7438
Kappa 2
5.07
Kappa 3
1.91263
Mol Log P
-1.571199999999998
Sc 3 Ch
2
Alog P Mr
88.021
Chi 3 Ch
0.43982
Dipole X
2.70565
Dipole Y
-4.82139
Dipole Z
-3.42054
Iac Mean
1.4969
In Ch Ikey
LCHSSOYHOCFOEO-AXEBLSJMSA-N
Is Chiral
0
Tcm Name
百日青
Chi V 3 C
2.60116
Chi V 3 P
7.84961
Es Sum D O
25.296
Es Sum T N
0
E Adj Equ
545.042
E Adj Mag
828.827
Hba Count
6
Hbd Count
2
Iac Total
74.8454
Jurs Rasa
0.44964
Jurs Rncg
0.12382
Jurs Rncs
5.67856
Jurs Rpcg
0.16771
Jurs Rpcs
1.37723
Jurs Rpsa
0.55035
Jurs Sasa
516.198
Jurs Tasa
232.107
Jurs Tpsa
284.091
Num Atoms
28
Num Bonds
33
Num Rings
6
Shadow Xy
82.9301
Shadow Xz
65.0841
Shadow Yz
41.2863
Shadow Nu
2.08789
Tcm Name2
BAI RI QING
V Adj Equ
326.733
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/6955.mol2
Reference
658, 1521
Chi V 3 Ch
0.25393
Dipole Mag
6.50125
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
31.259
Es Sum Ss O
23.018
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6409
Kappa 2 Am
4.58953
Kappa 3 Am
1.69974
Num Hdonors
3
Num Chains
8
Num Rings3
2
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
1.36
Es Sum Dss C
-0.578
Es Sum S Ch3
4.955
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-276.121
Jurs Dpsa 3
109.538
Jurs Fnsa 1
0.76745
Jurs Fnsa 2
-2.43739
Jurs Fnsa 3
-0.18833
Jurs Fpsa 1
0.23254
Jurs Fpsa 2
0.3964
Jurs Fpsa 3
0.02388
Jurs Pnsa 1
396.16
Jurs Pnsa 2
-1258.17
Jurs Pnsa 3
-97.2108
Jurs Ppsa 1
120.039
Jurs Ppsa 3
12.3272
Jurs Wnsa 1
204.497
Jurs Wnsa 2
-649.466
Jurs Wnsa 3
-50.18
Jurs Wpsa 1
61.9637
Jurs Wpsa 3
6.36325
Num Pi Bonds
0
Tcm Name En
Thitmin
Admet Psa 2 D
132.768
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
3
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.64
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.879
Es Sum Sss Nh
0
Es Sum Ssss C
-4.963
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
3
Admet Alog P98
-1.478
Admet Ext Ppb
-7.4035
Drug Likeness
0.374
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
3
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
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
28
Rad Of Gyration
3.26197
Shadow Xyfrac
0.62103
Shadow Xzfrac
0.62725
Shadow Yzfrac
0.64553
Strain Energy
30.12
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
4
Es Count Ssss N
0
Molecular Mass
394.126
Molecular Sasa
468.979
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7187
Shadow Ylength
9.07248
Shadow Zlength
7.04956
Admet Bbb Level
4
Isomeric Smiles
C[C@@]12[C@@H]3[C@@H]([C@@H]4[C@]5(O4)[C@H](OC(=O)C=C5[C@]3([C@@H]6[C@H]([C@@H]1O)O6)C)[C@@](C)(CO)O)OC2=O
Molecular Savol
408.914
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.42338
Admet Solubility
-1.742
Canonical Smiles
CC12C3C(C4C5(O4)C(OC(=O)C=C5C3(C6C(C1O)O6)C)C(C)(CO)O)OC2=O
Herb Alias Names
26804-82-0DTXSID30331733(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-[(2R)-1,2-dihydroxypropan-2-yl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-((2R)-1,2-dihydroxypropan-2-yl)-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo(8.7.1.02,4.04,9.011,13.015,18)octadec-8-ene-7,16-dioneC09172CHEBI:8278DTXCID80282827Q27108029
Minimized Energy
131.56
Molecular Weight
394.130
Molecular Volume
300.81
Molecular Weight
394.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H22O9
Molecular Formula
C19H22O9
Molecular Formula
C19H22O9
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
28
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
200.957
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.928
Admet Ext Hepatotoxic
-3.38354
Admet Unknown Alog P98
0
Molecular Surface Area
355.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
138.35
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.428
Admet Ext Ppb Applicability#Md
14.0114
Fda Maximum Daily Dose (Fdamdd)
0.054
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.59108
Admet Ext Ppb Applicability#Mdpvalue
0.000099
Molecular Fractional Polar Surface Area
0.389
Admet Ext Hepatotoxic Applicability#Md
11.4349
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.203579
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00142
Quantitative Estimate Of Drug Likeness（Qed）
0.374