ITCMDBv1
IngredientID 16502

Dehydropodophyllotoxin

C22H18O8

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Herb: 7Ingredient: 1Target: 2Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16502
Core Entity Id
21512
Source Entity Count
1
Preferred Name
Dehydropodophyllotoxin
Name En
Pubchem Id
5316463
Smiles Canonical
COC1=CC(=CC(=C1OC)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
Molecular Formula
C22H18O8
Molecular Weight
410.3780
Inchikey
HSSDVCMYTACNSM-UHFFFAOYSA-N
Inchi
InChI=1S/C22H18O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,23H,8-9H2,1-3H3
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
Cas Id
Ob Score
Mol Logp
3.6373
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.6520
Polar Surface Area
92.6800
Molecular Volume
323.1000
Alogp
3.3420

Names

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

Name
Dehydropodophyllotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydropodophyllotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydropodophyllotoxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydropodophyllotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydropodophyllotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
42123-27-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
42123-27-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34640
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34640
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760786
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760786
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487214
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487214
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68065
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-68065
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2502
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2502
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetradehydropodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradehydropodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
鬼臼; 桃儿七; 六角莲; 六角莲; 窝儿七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUI JIU; TAO ER QI; LIU JIAO LIAN; SHAN HE YE; WO ER QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Dysosma; Common Sinopodophyllm; Sixangular Dysosma; Japanese Umbrellaleaf; Chinese Umbrellaleaf
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

42123-27-35-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-oneAC-34640AKOS040760786CHEMBL487214DA-68065HY-N2502Tetradehydropodophyllotoxin鬼臼; 桃儿七; 六角莲; 六角莲; 窝儿七GUI JIU; TAO ER QI; LIU JIAO LIAN; SHAN HE YE; WO ER QICommon Dysosma; Common Sinopodophyllm; Sixangular Dysosma; Japanese Umbrellaleaf; Chinese Umbrellaleaf

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023073
Npass
NPC174734
Tcmid
4961
Sym Map
SMIT23422
Tcm Id
5090
Pub Chem
5316463
Tcmbank
TCMBANKIN032490TCMBANKIN052779
Etcm Ingredient
Dehydropodophyllotoxin
Itcmdb Generated
ITX-INGREDIENT-9BB36AEBD540ITX-INGREDIENT-B8C957FBD878ITX-INGREDIENT-5E3F73E550A3

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.78989
Jx
1.82901
Jy
1.93378
Bic
0.69629
Cic
1.11699
Phi
4.64202
Sic
0.77236
Log D
3.342
Sc 0
30
Sc 1
34
Sc 2
51
Type
Other ingredients
Alog P
3.342
Chi 0
20.9908
Chi 1
14.5664
Chi 2
13.1227
In Ch I
InChI=1S/C22H18O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,23H,8-9H2,1-3H3
Mol Wt
410.3780000000002
Pmi X
408.596
Energy
132.83
Sc 3 C
13
Sc 3 P
77
Smiles
COC1=CC(=CC(=C1OC)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
Zagreb
170
Chi 3 C
2.02803
Chi 3 P
12.3991
Chi V 0
16.5286
Chi V 1
9.1562
Chi V 2
6.81836
Kappa 1
21.8253
Kappa 2
8.74125
Kappa 3
3.57024
Mol Log P
3.637300000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
104.577
Chi 3 Ch
0
Dipole X
-2.5893
Dipole Y
-0.4288
Dipole Z
0.05738
Iac Mean
1.47733
In Ch Ikey
HSSDVCMYTACNSM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
鬼臼; 桃儿七; 六角莲; 六角莲; 窝儿七
Admet Bbb
-0.572
Chi V 3 C
0.82536
Chi V 3 P
5.37995
Es Sum D O
12.644
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
7
Hbd Count
1
Iac Total
70.912
Jurs Rasa
0.66677
Jurs Rncg
0.13362
Jurs Rncs
5.49787
Jurs Rpcg
0.20626
Jurs Rpcs
1.99277
Jurs Rpsa
0.33322
Jurs Sasa
561.461
Jurs Tasa
374.366
Jurs Tpsa
187.095
Num Atoms
30
Num Bonds
34
Num Rings
5
Shadow Xy
112.939
Shadow Xz
43.3637
Shadow Yz
34.6599
Shadow Nu
3.76856
Tcm Name2
GUI JIU; TAO ER QI; LIU JIAO LIAN; SHAN HE YE; WO ER QI
V Adj Equ
347.69
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/2079.mol2
Reference
6, 279, 5508
Chi V 3 Ch
0
Dipole Mag
2.62518
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
10.876
Es Sum Ss O
32.605
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.284
Kappa 2 Am
7.22155
Kappa 3 Am
2.82016
Num Hdonors
1
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
6.964
Es Sum Aa Nh
0
Es Sum Aaa C
1.142
Es Sum Aas C
4.303
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.511
Es Sum S Ch3
4.56
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
83.8973
Jurs Dpsa 3
84.3612
Jurs Fnsa 1
0.42528
Jurs Fnsa 2
-1.14534
Jurs Fnsa 3
-0.10402
Jurs Fpsa 1
0.57471
Jurs Fpsa 2
0.81945
Jurs Fpsa 3
0.04623
Jurs Pnsa 1
238.782
Jurs Pnsa 2
-643.06
Jurs Pnsa 3
-58.3996
Jurs Ppsa 1
322.679
Jurs Ppsa 3
25.9616
Jurs Wnsa 1
134.067
Jurs Wnsa 2
-361.053
Jurs Wnsa 3
-32.7891
Jurs Wpsa 1
181.172
Jurs Wpsa 3
14.5764
Num Pi Bonds
0
Tcm Name En
Common Dysosma; Common Sinopodophyllm; Sixangular Dysosma; Japanese Umbrellaleaf; Chinese Umbrellaleaf
Admet Psa 2 D
91.696
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.078
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
1
Admet Alog P98
3.342
Admet Ext Ppb
6.09843
Drug Likeness
0.652
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
10
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
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
25
Organic Count
30
Rad Of Gyration
3.96137
Shadow Xyfrac
0.66241
Shadow Xzfrac
0.77876
Shadow Yzfrac
0.7661
Strain Energy
71.69
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
410.1
Molecular Sasa
595.746
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.486
Shadow Ylength
11.7698
Shadow Zlength
3.84389
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
Molecular Savol
528.538
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.79093
Admet Solubility
-5.227
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O
Herb Alias Names
Tetradehydropodophyllotoxin42123-27-35-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one5-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-(2)benzofuro(5,6-f)(1,3)benzodioxol-8-oneCHEMBL487214HY-N2502AKOS040760786AC-34640DA-68065
Minimized Energy
61.14
Molecular Weight
410.100
Molecular Volume
323.1
Molecular Weight
410.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H18O8
Molecular Formula
C22H18O8
Molecular Formula
C22H18O8
Num Rotatable Bonds
4
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
30
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
115.176
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.856
Admet Ext Hepatotoxic
0.749718
Admet Unknown Alog P98
0
Molecular Surface Area
387.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
92.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.193
Admet Ext Ppb Applicability#Md
12.9326
Fda Maximum Daily Dose (Fdamdd)
0.466
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.9447
Admet Ext Ppb Applicability#Mdpvalue
0.007043
Molecular Fractional Polar Surface Area
0.239
Admet Ext Hepatotoxic Applicability#Md
11.2703
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002533
Quantitative Estimate Of Drug Likeness（Qed）
0.652