ITCMDBv1
IngredientID 10426

Alpha-peltatin

C21H20O8

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Herb: 6Ingredient: 1Target: 4Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10426
Core Entity Id
14750
Source Entity Count
1
Preferred Name
Alpha-peltatin
Name En
Pubchem Id
92129
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O
Molecular Formula
C21H20O8
Molecular Weight
400.3830
Inchikey
JGGWNGRBXJWAOC-HKJPBSJPSA-N
Inchi
InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O
Cas Id
Ob Score
Mol Logp
2.3209
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.7570
Polar Surface Area
103.6800
Molecular Volume
306.2900
Alogp
2.7400

Names

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

Name
Alpha-peltatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-peltatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Peltatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-peltatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.alpha.-Peltatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Peltatin
Role
alias
Source
HERB_v2
Preferred
No
Name
568-53-6
Role
alias
Source
HERB_v2
Preferred
No
Name
568-53-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EHO76Y1JAO
Role
alias
Source
itcmdb_public
Preferred
No
Name
EHO76Y1JAO
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI 1074
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI 1074
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 24817
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 24817
Role
alias
Source
itcmdb_public
Preferred
No
Name
PELTATIN A
Role
alias
Source
HERB_v2
Preferred
No
Name
PELTATIN A
Role
alias
Source
itcmdb_public
Preferred
No
Name
PELTATIN, ALPHA
Role
alias
Source
itcmdb_public
Preferred
No
Name
PELTATIN, ALPHA
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Peltatin A
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Peltatin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-peltatin
Role
alias
Source
TCMBank
Preferred
No
Name
石榴皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI LIU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pomegranate Peel
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

.alpha.-Peltatin568-53-6EHO76Y1JAONCI 1074NSC 24817PELTATIN APELTATIN, ALPHAalpha-Peltatin Aα-peltatin石榴皮SHI LIU PIPomegranate Peel

Cross References

Trusted external identifiers retained for this final record.

Hit
C0940
Herb
HBIN015637
Npass
NPC163527
Tcmid
1678123138
Tcm Id
175706894
Pub Chem
92129
Tcmbank
TCMBANKIN023773TCMBANKIN051453
Etcm Ingredient
alpha-Peltatin
Itcmdb Generated
ITX-INGREDIENT-153C7482DFA3ITX-INGREDIENT-43D5A1A96D93

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.02126
Jx
1.68074
Jy
1.77425
Bic
0.7556
Cic
0.83671
Phi
4.52065
Sic
0.82776
Log D
2.391
Sc 0
29
Sc 1
33
Sc 2
50
Alog P
2.74
Chi 0
20.2837
Chi 1
14.0284
Chi 2
12.9097
In Ch I
InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1
Mol Wt
400.3830000000002
Pmi X
373.7
Energy
95.22
Sc 3 C
13
Sc 3 P
75
Smiles
COC1=CC(=CC(=C1O)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O
Zagreb
166
Chi 3 C
2.0844
Chi 3 P
12.1926
Chi V 0
15.9293
Chi V 1
9.28927
Chi V 2
7.39847
Kappa 1
20.8779
Kappa 2
8.16479
Kappa 3
3.36497
Mol Log P
2.3209
Sc 3 Ch
0
Alog P Mr
99.413
Chi 3 Ch
0
Dipole X
-3.9371
Dipole Y
-2.38147
Dipole Z
1.85672
Iac Mean
1.47843
In Ch Ikey
JGGWNGRBXJWAOC-HKJPBSJPSA-N
Is Chiral
0
Tcm Name
石榴皮
Admet Bbb
-0.946
Chi V 3 C
1.00189
Chi V 3 P
6.0189
Es Sum D O
12.644
Es Sum T N
0
E Adj Equ
481.926
E Adj Mag
664.386
Hba Count
6
Hbd Count
2
Iac Total
72.4436
Jurs Rasa
0.60571
Jurs Rncg
0.12837
Jurs Rncs
5.4196
Jurs Rpcg
0.19536
Jurs Rpcs
1.22685
Jurs Rpsa
0.39428
Jurs Sasa
541.493
Jurs Tasa
327.993
Jurs Tpsa
213.5
Num Atoms
29
Num Bonds
33
Num Rings
5
Shadow Xy
104.797
Shadow Xz
53.1908
Shadow Yz
43.2216
Shadow Nu
2.92761
Tcm Name2
SHI LIU PI
V Adj Equ
333.703
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/6679.mol2
Reference
4,5,661
Chi V 3 Ch
0
Dipole Mag
4.9618
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
21.13
Es Sum Ss O
26.873
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.8331
Kappa 2 Am
6.96108
Kappa 3 Am
2.76536
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.179
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.347
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.284
Es Sum S Ch3
2.896
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
4.35629
Jurs Dpsa 3
91.3484
Jurs Fnsa 1
0.49597
Jurs Fnsa 2
-1.38258
Jurs Fnsa 3
-0.12846
Jurs Fpsa 1
0.50402
Jurs Fpsa 2
0.68438
Jurs Fpsa 3
0.04024
Jurs Pnsa 1
268.568
Jurs Pnsa 2
-748.656
Jurs Pnsa 3
-69.5578
Jurs Ppsa 1
272.925
Jurs Ppsa 3
21.7906
Jurs Wnsa 1
145.428
Jurs Wnsa 2
-405.392
Jurs Wnsa 3
-37.6651
Jurs Wpsa 1
147.787
Jurs Wpsa 3
11.7995
Num Pi Bonds
0
Tcm Name En
Pomegranate Peel
Admet Psa 2 D
103.582
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
2
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.822
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.945
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
2
Admet Alog P98
2.74
Admet Ext Ppb
14.8381
Drug Likeness
0.757
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
2
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
8
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
25
Organic Count
29
Rad Of Gyration
3.76244
Shadow Xyfrac
0.60292
Shadow Xzfrac
0.72972
Shadow Yzfrac
0.728
Strain Energy
57.22
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
400.116
Molecular Sasa
574.783
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6081
Shadow Ylength
11.8984
Shadow Zlength
4.98976
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O
Molecular Savol
506.791
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.04185
Admet Solubility
-4.552
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O
Herb Alias Names
568-53-6alpha-Peltatin APELTATIN, ALPHA.alpha.-PeltatinNCI 1074NSC 24817PELTATIN ANSC24817EHO76Y1JAO
Minimized Energy
38
Molecular Weight
400.120
Molecular Volume
306.29
Molecular Weight
400.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H20O8
Molecular Formula
C21H20O8
Molecular Formula
C21H20O8
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
144.647
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.758
Admet Ext Hepatotoxic
7.66116
Admet Unknown Alog P98
0
Molecular Surface Area
366.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
103.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.251
Admet Ext Ppb Applicability#Md
11.4666
Fda Maximum Daily Dose (Fdamdd)
0.742
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6979
Admet Ext Ppb Applicability#Mdpvalue
0.261925
Molecular Fractional Polar Surface Area
0.282
Admet Ext Hepatotoxic Applicability#Md
9.42896
Admet Ext Cyp2 D6 Applicability#Mdpvalue
5.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.259095
Quantitative Estimate Of Drug Likeness（Qed）
0.757