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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5897
- Core Entity Id
- 9740
- Source Entity Count
- 1
- Preferred Name
- 4'-demethyldeoxypodophyllotoxin
- Name En
- Pubchem Id
- 160705
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O
- Molecular Formula
- C21H20O7
- Molecular Weight
- 384.3840
- Inchikey
- RFDMNXDDRXVJTM-RQUSPXKASA-N
- Inchi
- InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O
- Cas Id
- Ob Score
- Mol Logp
- 2.6153
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8150
- Polar Surface Area
- 83.4500
- Molecular Volume
- 300.4600
- Alogp
- 2.9820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-demethyldeoxypodophyllotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4'-demethyldeoxypodophyllotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4'-demethyldeoxypodophyllotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4’－Demethyldeoxypodophyllotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3590-93-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3590-93-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Demethyldesoxypodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Demethyldesoxypodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'Demethyldeoxypodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Demethyldeoxypodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
A 80198
Role
alias
Source
HERB_v2
Preferred
No
Name
A 80198
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:1729
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:1729
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC267714
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC267714
Role
alias
Source
itcmdb_public
Preferred
No
Name
小八角莲;白八角莲;鬼臼;窝儿七;广西八角莲;桃儿七;轮生山香;崇明八角莲;六角莲;秕鳞八角莲;川八角莲;轮生山香;远志;越南裂榄;大腺远志;足叶草;佩尼远志;喜马拉雅远志;足叶草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO BA JIAO LIAN;BAI BA JIAO LIAN;GUI JIU;WO ER QI;GUANG XI BA JIAO LIAN;TAO ER QI;LUN SHENG SHAN XIANG;CHONG MING BA JIAO LIAN;LIU JIAO LIAN;BI LIN BA JIAO LIAN;CHUAN BA JIAO LIAN;LUN SHENG SHAN XIANG;DA XIAN YUAN ZHI;YUE NAN LIE LAN;DA XIAN YUAN ZHI;ZU YE CAO;PEI NI YUAN ZHI;XI MA LA YA YUAN ZHI;ZU YE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dwarf Many-flowered May-apple;White Dysosma*;鬼臼;Chinese Umbrellaleaf;Guangxi Many-flowered May-apple*;Common Sinopodophyllm;Verticillate Bushmint* ;Chongming Many-flowered May-apple*;Sixangular Dysosma;Furfuraceous Many-flowered May-apple*;Veitch Dysosma;Verticillate Bushmint*;Macradenous Milkwort* ;Tonkin Bursera*;Macradenous Milkwort*;Peltate Milkwort*;Paene Milkwort*;Himalayan Milkwort*;Peltate Milkwort*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4’－Demethyldeoxypodophyllotoxin(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one3590-93-04'-Demethyldesoxypodophyllotoxin4'Demethyldeoxypodophyllotoxin4-DemethyldeoxypodophyllotoxinA 80198CHEBI:1729NSC267714小八角莲;白八角莲;鬼臼;窝儿七;广西八角莲;桃儿七;轮生山香;崇明八角莲;六角莲;秕鳞八角莲;川八角莲;轮生山香;远志;越南裂榄;大腺远志;足叶草;佩尼远志;喜马拉雅远志;足叶草XIAO BA JIAO LIAN;BAI BA JIAO LIAN;GUI JIU;WO ER QI;GUANG XI BA JIAO LIAN;TAO ER QI;LUN SHENG SHAN XIANG;CHONG MING BA JIAO LIAN;LIU JIAO LIAN;BI LIN BA JIAO LIAN;CHUAN BA JIAO LIAN;LUN SHENG SHAN XIANG;DA XIAN YUAN ZHI;YUE NAN LIE LAN;DA XIAN YUAN ZHI;ZU YE CAO;PEI NI YUAN ZHI;XI MA LA YA YUAN ZHI;ZU YE CAODwarf Many-flowered May-apple;White Dysosma*;鬼臼;Chinese Umbrellaleaf;Guangxi Many-flowered May-apple*;Common Sinopodophyllm;Verticillate Bushmint* ;Chongming Many-flowered May-apple*;Sixangular Dysosma;Furfuraceous Many-flowered May-apple*;Veitch Dysosma;Verticillate Bushmint*;Macradenous Milkwort* ;Tonkin Bursera*;Macradenous Milkwort*;Peltate Milkwort*;Paene Milkwort*;Himalayan Milkwort*;Peltate Milkwort*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010313
Npass
NPC30009
Tcmid
5073
Tcm Id
24353
Pub Chem
160705
Tcmbank
TCMBANKIN016739TCMBANKIN052777
Etcm Ingredient
4’－Demethyldeoxypodophyllotoxin
Itcmdb Generated
ITX-INGREDIENT-1254F096F920ITX-INGREDIENT-1DEC64F01E6A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.79433
Jx
1.65283
Jy
1.73927
Bic
0.71788
Cic
1.01301
Phi
4.31362
Sic
0.78927
Log D
2.982
Sc 0
28
Sc 1
32
Sc 2
48
Alog P
2.982
Chi 0
19.4135
Chi 1
13.6009
Chi 2
12.4788
In Ch I
InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1
Mol Wt
384.3840000000002
Pmi X
356.403
Energy
88.21
Sc 3 C
12
Sc 3 P
71
Smiles
COC1=CC(=CC(=C1O)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O
Zagreb
160
Chi 3 C
1.95312
Chi 3 P
11.6321
Chi V 0
15.5595
Chi V 1
9.14301
Chi V 2
7.27601
Kappa 1
19.9336
Kappa 2
7.92187
Kappa 3
3.3525
Mol Log P
2.615300000000001
Sc 3 Ch
0
Alog P Mr
97.718
Chi 3 Ch
0
Dipole X
-5.64451
Dipole Y
-2.66415
Dipole Z
1.13555
Iac Mean
1.45311
In Ch Ikey
RFDMNXDDRXVJTM-RQUSPXKASA-N
Is Chiral
0
Tcm Name
小八角莲;白八角莲;鬼臼;窝儿七;广西八角莲;桃儿七;轮生山香;崇明八角莲;六角莲;秕鳞八角莲;川八角莲;轮生山香;远志;越南裂榄;大腺远志;足叶草;佩尼远志;喜马拉雅远志;足叶草
Admet Bbb
-0.542
Chi V 3 C
0.96756
Chi V 3 P
5.89165
Es Sum D O
12.621
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
6
Hbd Count
1
Iac Total
69.7495
Jurs Rasa
0.66605
Jurs Rncg
0.14283
Jurs Rncs
4.83625
Jurs Rpcg
0.21798
Jurs Rpcs
1.36885
Jurs Rpsa
0.33394
Jurs Sasa
530.879
Jurs Tasa
353.594
Jurs Tpsa
177.285
Num Atoms
28
Num Bonds
32
Num Rings
5
Shadow Xy
99.842
Shadow Xz
55.1069
Shadow Yz
43.3331
Shadow Nu
2.87029
Tcm Name2
XIAO BA JIAO LIAN;BAI BA JIAO LIAN;GUI JIU;WO ER QI;GUANG XI BA JIAO LIAN;TAO ER QI;LUN SHENG SHAN XIANG;CHONG MING BA JIAO LIAN;LIU JIAO LIAN;BI LIN BA JIAO LIAN;CHUAN BA JIAO LIAN;LUN SHENG SHAN XIANG;DA XIAN YUAN ZHI;YUE NAN LIE LAN;DA XIAN YUAN ZHI;ZU YE CAO;PEI NI YUAN ZHI;XI MA LA YA YUAN ZHI;ZU YE CAO
V Adj Equ
319.798
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/2131.mol2
Reference
661, 3543, 5336, 5508
Chi V 3 Ch
0
Dipole Mag
6.34409
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
10.294
Es Sum Ss O
27.164
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.934
Kappa 2 Am
6.73477
Kappa 3 Am
2.74733
Num Hdonors
1
Num Chains
5
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
7.462
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.851
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.205
Es Sum S Ch3
2.967
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-21.7421
Jurs Dpsa 3
78.2011
Jurs Fnsa 1
0.52047
Jurs Fnsa 2
-1.29786
Jurs Fnsa 3
-0.10802
Jurs Fpsa 1
0.47952
Jurs Fpsa 2
0.58357
Jurs Fpsa 3
0.03928
Jurs Pnsa 1
276.311
Jurs Pnsa 2
-689.003
Jurs Pnsa 3
-57.3429
Jurs Ppsa 1
254.569
Jurs Ppsa 3
20.8582
Jurs Wnsa 1
146.688
Jurs Wnsa 2
-365.777
Jurs Wnsa 3
-30.4422
Jurs Wpsa 1
135.145
Jurs Wpsa 3
11.0732
Num Pi Bonds
0
Tcm Name En
Dwarf Many-flowered May-apple;White Dysosma*;鬼臼;Chinese Umbrellaleaf;Guangxi Many-flowered May-apple*;Common Sinopodophyllm;Verticillate Bushmint* ;Chongming Many-flowered May-apple*;Sixangular Dysosma;Furfuraceous Many-flowered May-apple*;Veitch Dysosma;Verticillate Bushmint*;Macradenous Milkwort* ;Tonkin Bursera*;Macradenous Milkwort*;Peltate Milkwort*;Paene Milkwort*;Himalayan Milkwort*;Peltate Milkwort*
Admet Psa 2 D
82.766
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.337
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.497
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
1
Admet Alog P98
2.982
Admet Ext Ppb
16.6016
Drug Likeness
0.815
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
7
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
25
Organic Count
28
Rad Of Gyration
3.74042
Shadow Xyfrac
0.58085
Shadow Xzfrac
0.7396
Shadow Yzfrac
0.72359
Strain Energy
53.75
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
384.121
Molecular Sasa
565.148
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.624
Shadow Ylength
11.7539
Shadow Zlength
5.09495
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O
Molecular Savol
497.659
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.38512
Admet Solubility
-4.752
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O
Herb Alias Names
3590-93-04'-Demethyldesoxypodophyllotoxin4'Demethyldeoxypodophyllotoxin4-Demethyldeoxypodophyllotoxin(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-oneA 80198CHEBI:1729(-)-4'-demethyldeoxypodophyllotoxinNSC267714
Minimized Energy
34.46
Molecular Weight
384.120
Molecular Volume
300.46
Molecular Weight
384.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H20O7
Molecular Formula
C21H20O7
Molecular Formula
C21H20O7
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
109.146
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.54
Admet Ext Hepatotoxic
8.55325
Admet Unknown Alog P98
0
Molecular Surface Area
355.24
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
7
Molecular Polar Surface Area
83.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.193
Admet Ext Ppb Applicability#Md
11.0751
Fda Maximum Daily Dose (Fdamdd)
0.934
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4911
Admet Ext Ppb Applicability#Mdpvalue
0.447739
Molecular Fractional Polar Surface Area
0.234
Admet Ext Hepatotoxic Applicability#Md
9.44837
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000093
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.251382
Quantitative Estimate Of Drug Likeness（Qed）
0.815