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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12318
- Core Entity Id
- 16861
- Source Entity Count
- 1
- Preferred Name
- Beta-apopicropodophyllin
- Name En
- Pubchem Id
- 6452099
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3CC5=C2C(=O)OC5)OCO4
- Molecular Formula
- C22H20O7
- Molecular Weight
- 396.3950
- Inchikey
- OPGVEBTYBAOEHZ-LJQANCHMSA-N
- Inchi
- InChI=1S/C22H20O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,19H,4,9-10H2,1-3H3/t19-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)[C@@H]2C3=CC4=C(C=C3CC5=C2C(=O)OC5)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 2.9825
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7360
- Polar Surface Area
- 72.4500
- Molecular Volume
- 314.5300
- Alogp
- 3.4300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-apopicropodophyllin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-apopicropodophyllin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Apopicropodophyllin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-apopicropodophyllin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5R)-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R)-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
477-52-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
477-52-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL330498
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL330498
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68908
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-68908
Role
alias
Source
HERB_v2
Preferred
No
Name
DB15590
Role
alias
Source
HERB_v2
Preferred
No
Name
DB15590
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00197247
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00197247
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5,9-dihydro-5-(3,4,5-trimethoxyphenyl)-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5,9-dihydro-5-(3,4,5-trimethoxyphenyl)-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11600
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11600
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24008702
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL24008702
Role
alias
Source
HERB_v2
Preferred
No
Name
β-apopicropodophyllin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5R)-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one477-52-1CHEMBL330498DA-68908DB15590DTXSID00197247Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5,9-dihydro-5-(3,4,5-trimethoxyphenyl)-, (R)-HY-N11600SCHEMBL24008702β-apopicropodophyllin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017976
Npass
NPC262804
Tcmid
153330623
Pub Chem
6452099
Tcmbank
TCMBANKIN042188
Drug Bank
DB15590
Etcm Ingredient
beta-Apopicropodophyllin
Itcmdb Generated
ITX-INGREDIENT-424E911CFC4D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.578
Jx
1.67036
Jy
1.76221
Bic
0.66784
Cic
1.27997
Phi
4.58578
Sic
0.73652
Log D
3.43
Sc 0
29
Sc 1
33
Sc 2
49
Alog P
3.43
Chi 0
20.1206
Chi 1
14.1389
Chi 2
12.6918
In Ch I
InChI=1S/C22H20O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,19H,4,9-10H2,1-3H3/t19-/m1/s1
Mol Wt
396.3950000000003
Pmi X
387.058
Energy
117.78
Sc 3 C
12
Sc 3 P
73
Smiles
COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3CC5=C2C(=O)OC5)OCO4
Zagreb
164
Chi 3 C
1.89675
Chi 3 P
11.8274
Chi V 0
16.3658
Chi V 1
9.25572
Chi V 2
7.0661
Kappa 1
20.8779
Kappa 2
8.50145
Kappa 3
3.55188
Mol Log P
2.982500000000001
Sc 3 Ch
0
Alog P Mr
103.02
Chi 3 Ch
0
Dipole X
-4.7849
Dipole Y
-1.12195
Dipole Z
-0.31395
Iac Mean
1.44741
In Ch Ikey
OPGVEBTYBAOEHZ-LJQANCHMSA-N
Is Chiral
0
Admet Bbb
-0.215
Chi V 3 C
0.87935
Chi V 3 P
5.63663
Es Sum D O
12.644
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
7
Hbd Count
0
Iac Total
70.9232
Jurs Rasa
0.73697
Jurs Rncg
0.14049
Jurs Rncs
1.71608
Jurs Rpcg
0.22275
Jurs Rpcs
2.04444
Jurs Rpsa
0.26302
Jurs Sasa
557.134
Jurs Tasa
410.595
Jurs Tpsa
146.539
Num Atoms
29
Num Bonds
33
Num Rings
5
Shadow Xy
109.425
Shadow Xz
49.2789
Shadow Yz
39.0509
Shadow Nu
3.27543
V Adj Equ
333.703
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/555.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.92468
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
0
Es Sum Ss O
33.021
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.6268
Kappa 2 Am
7.13961
Kappa 3 Am
2.86331
Num Hdonors
0
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
7.708
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.894
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.368
Es Sum S Ch3
4.704
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
69.3851
Jurs Dpsa 3
70.5053
Jurs Fnsa 1
0.43773
Jurs Fnsa 2
-1.07954
Jurs Fnsa 3
-0.08082
Jurs Fpsa 1
0.56226
Jurs Fpsa 2
0.73174
Jurs Fpsa 3
0.04573
Jurs Pnsa 1
243.874
Jurs Pnsa 2
-601.447
Jurs Pnsa 3
-45.0224
Jurs Ppsa 1
313.259
Jurs Ppsa 3
25.4829
Jurs Wnsa 1
135.871
Jurs Wnsa 2
-335.087
Jurs Wnsa 3
-25.0835
Jurs Wpsa 1
174.527
Jurs Wpsa 3
14.1974
Num Pi Bonds
0
Admet Psa 2 D
70.881
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
0
Es Count Ss O
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.151
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.328
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
3.43
Admet Ext Ppb
2.1829
Drug Likeness
0.736
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
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
7
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
25
Organic Count
29
Rad Of Gyration
3.91123
Shadow Xyfrac
0.62073
Shadow Xzfrac
0.74911
Shadow Yzfrac
0.72558
Strain Energy
56.62
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
396.121
Molecular Sasa
589.551
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.6788
Shadow Ylength
12.0094
Shadow Zlength
4.48147
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)[C@@H]2C3=CC4=C(C=C3CC5=C2C(=O)OC5)OCO4
Molecular Savol
519.028
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.16521
Admet Solubility
-5.241
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3CC5=C2C(=O)OC5)OCO4
Herb Alias Names
477-52-1Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(8H)-one, 5,9-dihydro-5-(3,4,5-trimethoxyphenyl)-, (R)-CHEMBL330498SCHEMBL24008702DTXSID00197247HY-N11600DB15590(5R)-5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-oneDA-68908
Minimized Energy
61.16
Molecular Weight
396.120
Molecular Volume
314.53
Molecular Weight
396.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H20O7
Molecular Formula
C22H20O7
Molecular Formula
C22H20O7
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
79.6748
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.946
Admet Ext Hepatotoxic
2.81574
Admet Unknown Alog P98
0
Molecular Surface Area
379.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
72.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.135
Admet Ext Ppb Applicability#Md
11.8442
Fda Maximum Daily Dose (Fdamdd)
0.975
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7613
Admet Ext Ppb Applicability#Mdpvalue
0.131998
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
13.4575
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004898
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.562