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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5905
- Core Entity Id
- 9749
- Source Entity Count
- 1
- Preferred Name
- 4-demethyl-podophyllotoxin
- Name En
- Pubchem Id
- 118701089
- Smiles Canonical
- COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Molecular Formula
- C21H20O8
- Molecular Weight
- 400.3830
- Inchikey
- YVCVYCSAAZQOJI-BTINSWFASA-N
- Inchi
- InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
- Cas Id
- Ob Score
- 27.0460
- Mol Logp
- 2.1062
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7550
- Polar Surface Area
- 103.6800
- Molecular Volume
- 312.1200
- Alogp
- 1.8860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-Demethylpodophyllotoxin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4'-Demethylpodophyllotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4'-Demethylpodophyllotoxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4'-Demethylpodophyllotoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4'-demethylpodophyllotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-demethyl-podophyllotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苦远志
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Racemed Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,5aR,8aR,9R)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,5aR,8aR,9R)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Demethylpodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-demethylpodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-demethylpodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Demethylpodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
40505-27-9
Role
alias
Source
HERB_v2
Preferred
No
Name
40505-27-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0099005
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0099005
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:1730
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:1730
Role
alias
Source
itcmdb_public
Preferred
No
Name
Common SinopodophyIIm-TAO ER QI-桃儿七
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD01725607
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD01725607
Role
alias
Source
HERB_v2
Preferred
No
Name
Racemed Milkwort-KU YUAN ZHI-苦远志
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-7N5E50463V
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7N5E50463V
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4'-Demethylpodophyllotoxin苦远志KU YUAN ZHIRacemed Milkwort(5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one(5R,5aR,8aR,9R)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one4'-O-demethylpodophyllotoxin4-Demethylpodophyllotoxin40505-27-9BRN 0099005CHEBI:1730Common SinopodophyIIm-TAO ER QI-桃儿七MFCD01725607Racemed Milkwort-KU YUAN ZHI-苦远志UNII-7N5E50463V
Cross References
Trusted external identifiers retained for this final record.
Cas
40505-27-9
Herb
HBIN010319HBIN010320
Npass
NPC150943
Tcmid
308545092
Tcmsp
MOL001716
Sym Map
SMIT04085
Tcm Id
7849
Pub Chem
118701089122667
Tcmbank
TCMBANKIN037596TCMBANKIN055665
Etcm Ingredient
4'-Demethylpodophyllotoxin
Itcmdb Generated
ITX-INGREDIENT-0D0C7DB1B5A4ITX-INGREDIENT-25A5D4346193
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93539
Jx
1.67693
Jy
1.76994
Bic
0.73946
Cic
0.92258
Phi
4.52065
Sic
0.81008
Log D
1.886
Sc 0
29
Sc 1
33
Sc 2
50
Type
Other ingredients
Alog P
1.886
Chi 0
20.2837
Chi 1
14.0284
Chi 2
12.9097
In Ch I
InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1
Mol Wt
400.3830000000002
Pmi X
391.276
Energy
86.81
Sc 3 C
13
Sc 3 P
75
Smiles
c12c(c([H])c3c([C@]([H])(O[H])[C@@]([H])(C([H])([H])OC4=O)[C@@]4([H])[C@@]3(c5c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c5[H])[H])c1[H])OC([H])([H])O2
Zagreb
166
Chi 3 C
2.0844
Chi 3 P
12.2038
Chi V 0
15.8769
Chi V 1
9.26142
Chi V 2
7.3506
Kappa 1
20.8779
Kappa 2
8.16479
Kappa 3
3.36497
Mol Log P
2.1062
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.135
Chi 3 Ch
0
Dipole X
-3.40433
Dipole Y
-1.83955
Dipole Z
2.80719
Iac Mean
1.47843
In Ch Ikey
YVCVYCSAAZQOJI-BTINSWFASA-N
Is Chiral
0
Ob Score
27.04627.04643321
Suppress
0
Tcm Name
白亚麻苦远志
Admet Bbb
-1.21
Chi V 3 C
0.99278
Chi V 3 P
6.00933
Es Sum D O
12.656
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
0.6004
Jurs Rncg
0.13728
Jurs Rncs
5.38361
Jurs Rpcg
0.19896
Jurs Rpcs
1.10527
Jurs Rpsa
0.39959
Jurs Sasa
542.666
Jurs Tasa
325.819
Jurs Tpsa
216.847
Num Atoms
29
Num Bonds
33
Num Rings
5
Shadow Xy
101.407
Shadow Xz
57.1156
Shadow Yz
46.4588
Shadow Nu
2.43972
Tcm Name2
BAI YA MAKU YUAN ZHI
V Adj Equ
333.703
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/2138.mol2/TCM_database/2007_3d_all/05093.mol2
Reference
658658, 3543, 5508
Chi V 3 Ch
0
Dipole Mag
4.78055
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
21.269
Es Sum Ss O
26.909
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
6.927
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.589
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.368
Es Sum S Ch3
2.891
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-11.3085
Jurs Dpsa 3
93.548
Jurs Fnsa 1
0.51041
Jurs Fnsa 2
-1.44251
Jurs Fnsa 3
-0.13263
Jurs Fpsa 1
0.48958
Jurs Fpsa 2
0.65301
Jurs Fpsa 3
0.03976
Jurs Pnsa 1
276.987
Jurs Pnsa 2
-782.799
Jurs Pnsa 3
-71.9699
Jurs Ppsa 1
265.679
Jurs Ppsa 3
21.5782
Jurs Wnsa 1
150.312
Jurs Wnsa 2
-424.799
Jurs Wnsa 3
-39.0556
Jurs Wpsa 1
144.175
Jurs Wpsa 3
11.7097
Num Pi Bonds
0
Tcm Name En
Racemed MilkwortWhite Flax
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
0.246
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.29
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
1.886
Admet Ext Ppb
23.3306
Drug Likeness
0.755
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
8
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
25
Organic Count
29
Rad Of Gyration
3.73749
Shadow Xyfrac
0.59391
Shadow Xzfrac
0.66027
Shadow Yzfrac
0.66384
Strain Energy
56.2
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
400.116
Molecular Sasa
570.375
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5273
Shadow Ylength
11.7533
Shadow Zlength
5.95449
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
Molecular Savol
502.927
Molecule Weight
400.41
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.01482
Admet Solubility
-3.801
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O
Herb Alias Names
4'-Demethylpodophyllotoxin40505-27-94-Demethylpodophyllotoxin4'-O-demethylpodophyllotoxinBRN 0099005CHEBI:1730(5R,5aR,8aR,9R)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-oneUNII-7N5E50463VMFCD01725607(5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Minimized Energy
30.61
Molecular Weight
400.120
Molecular Volume
312.12
Molecular Weight
400.379400.4 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
-2.887
Admet Ext Hepatotoxic
12.9327
Admet Unknown Alog P98
0
Molecular Surface Area
366.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.253
Admet Ext Ppb Applicability#Md
10.63
Fda Maximum Daily Dose (Fdamdd)
0.789
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4484
Admet Ext Ppb Applicability#Mdpvalue
0.675618
Molecular Fractional Polar Surface Area
0.283
Admet Ext Hepatotoxic Applicability#Md
9.68889
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000008
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.167208
Quantitative Estimate Of Drug Likeness（Qed）
0.755