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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19981
- Core Entity Id
- 25389
- Source Entity Count
- 1
- Preferred Name
- Genkdaphin
- Name En
- Pubchem Id
- 126490
- Smiles Canonical
- C1C2C(C(O1)C3=CC4=C(C=C3)OCO4)C(=O)OC2C5=C6C(=CC=C5)OCO6
- Molecular Formula
- C20H16O7
- Molecular Weight
- 368.3410
- Inchikey
- SGWLAVZUOVBYOW-QTXLCTLRSA-N
- Inchi
- InChI=1S/C20H16O7/c21-20-16-12(18(27-20)11-2-1-3-14-19(11)26-9-24-14)7-22-17(16)10-4-5-13-15(6-10)25-8-23-13/h1-6,12,16-18H,7-9H2/t12-,16-,17+,18+/m1/s1
- Isomeric Smiles
- C1[C@@H]2[C@H]([C@@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]2C5=C6C(=CC=C5)OCO6
- Cas Id
- Ob Score
- 5.5464
- Mol Logp
- 2.7458
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7550
- Polar Surface Area
- 72.4500
- Molecular Volume
- 268.9100
- Alogp
- 2.2740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Genkdaphin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Genkdaphin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Genkdaphin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Genkdaphin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
genkdaphin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3aS,4R,6aR)-1,4-bis(1,3-benzodioxol-5-yl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-4-yl)-3-(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-4-yl)-3-(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
139402-21-4
Role
alias
Source
HERB_v2
Preferred
No
Name
139402-21-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,3H-Furo(3,4-c)furan-1-one, 3,6-di-1,3-benzodioxol-5-yltetrahydro-, (3R-(3alpha,3aalpha,6alpha,6aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,3H-Furo(3,4-c)furan-1-one, 3,6-di-1,3-benzodioxol-5-yltetrahydro-, (3R-(3alpha,3aalpha,6alpha,6aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Oxo-2,6-bis(3',4'-methylenedioxyphenyl)-3,7-dioxabicyclo(3.3.0)octane
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Oxo-2,6-bis(3',4'-methylenedioxyphenyl)-3,7-dioxabicyclo(3.3.0)octane
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Oxosesamin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Oxosesamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID7083526
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID7083526
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10161035
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10161035
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genkdaphin
Role
alias
Source
TCMBank
Preferred
No
Name
Genkdaphine
Role
alias
Source
HERB_v2
Preferred
No
Name
Genkdaphine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3aS,4R,6aR)-1,4-bis(1,3-benzodioxol-5-yl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-4-yl)-3-(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-one(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-4-yl)-3-(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one139402-21-41H,3H-Furo(3,4-c)furan-1-one, 3,6-di-1,3-benzodioxol-5-yltetrahydro-, (3R-(3alpha,3aalpha,6alpha,6aalpha))-4-Oxo-2,6-bis(3',4'-methylenedioxyphenyl)-3,7-dioxabicyclo(3.3.0)octane4-OxosesaminDTXCID7083526DTXSID10161035Genkdaphine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027471
Npass
NPC6072
Tcmid
8285
Tcmsp
MOL009712
Sym Map
SMIT01428SMIT10801
Tcm Id
4134
Pub Chem
126490
Tcmbank
TCMBANKIN040555
Etcm Ingredient
Genkdaphin
Itcmdb Generated
ITX-INGREDIENT-B922F2E98541
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49562
Jx
1.24895
Jy
1.32695
Bic
0.66137
Cic
1.25925
Phi
3.49038
Sic
0.73516
Log D
2.274
Sc 0
27
Sc 1
32
Sc 2
48
Alog P
2.274
Chi 0
17.9575
Chi 1
13.276
Chi 2
12.4076
In Ch I
InChI=1S/C20H16O7/c21-20-16-12(18(27-20)11-2-1-3-14-19(11)26-9-24-14)7-22-17(16)10-4-5-13-15(6-10)25-8-23-13/h1-6,12,16-18H,7-9H2/t12-,16-,17+,18+/m1/s1
Mol Wt
368.3410000000001
Pmi X
101.493
Energy
107.26
Sc 3 C
11
Sc 3 P
71
Smiles
C1C2C(C(O1)C3=CC4=C(C=C3)OCO4)C(=O)OC2C5=C6C(=CC=C5)OCO6
Zagreb
160
Chi 3 C
1.75506
Chi 3 P
11.5445
Chi V 0
14.2526
Chi V 1
8.88986
Chi V 2
7.02645
Kappa 1
17.8242
Kappa 2
7.05295
Kappa 3
2.97083
Mol Log P
2.745800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.548
Chi 3 Ch
0
Dipole X
-0.04477
Dipole Y
0.672
Dipole Z
-0.51811
Iac Mean
1.47068
In Ch Ikey
SGWLAVZUOVBYOW-QTXLCTLRSA-N
Is Chiral
0
Ob Score
5.546448694
Suppress
1
Admet Bbb
-0.573
Chi V 3 C
0.84465
Chi V 3 P
5.61014
Es Sum D O
12.676
Es Sum T N
0
E Adj Equ
459.637
E Adj Mag
632.156
Hba Count
7
Hbd Count
0
Iac Total
63.2393
Jurs Rasa
0.65932
Jurs Rncg
0.15185
Jurs Rncs
2.89619
Jurs Rpcg
0.19441
Jurs Rpcs
0.84521
Jurs Rpsa
0.34067
Jurs Sasa
530.44
Jurs Tasa
349.73
Jurs Tpsa
180.71
Num Atoms
27
Num Bonds
32
Num Rings
6
Shadow Xy
94.801
Shadow Xz
59.8186
Shadow Yz
28.8157
Shadow Nu
3.78215
V Adj Equ
312.781
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/3286.mol2
Reference
175
Chi V 3 Ch
0
Dipole Mag
0.84971
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
33.392
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8822
Kappa 2 Am
5.93372
Kappa 3 Am
2.40707
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
4
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.309
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.572
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.234
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-126.608
Jurs Dpsa 3
84.067
Jurs Fnsa 1
0.61934
Jurs Fnsa 2
-1.51802
Jurs Fnsa 3
-0.11194
Jurs Fpsa 1
0.38065
Jurs Fpsa 2
0.52477
Jurs Fpsa 3
0.04655
Jurs Pnsa 1
328.524
Jurs Pnsa 2
-805.215
Jurs Pnsa 3
-59.3732
Jurs Ppsa 1
201.916
Jurs Ppsa 3
24.6938
Jurs Wnsa 1
174.262
Jurs Wnsa 2
-427.118
Jurs Wnsa 3
-31.4939
Jurs Wpsa 1
107.104
Jurs Wpsa 3
13.0986
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
0.878
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.097
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
2.274
Admet Ext Ppb
2.18545
Drug Likeness
0.755
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
0
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
16
Num Ring Bonds
29
Organic Count
27
Rad Of Gyration
4.91521
Shadow Xyfrac
0.66195
Shadow Xzfrac
0.67956
Shadow Yzfrac
0.761
Strain Energy
53.28
Es Count Ss Ch2
3
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
368.09
Molecular Sasa
528.908
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.2462
Shadow Ylength
7.84894
Shadow Zlength
4.82428
Admet Bbb Level
3
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H](O1)C3=CC4=C(C=C3)OCO4)C(=O)O[C@H]2C5=C6C(=CC=C5)OCO6
Molecular Savol
468.301
Molecule Weight
368.36
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.5663
Admet Solubility
-4.398
Canonical Smiles
C1C2C(C(O1)C3=CC4=C(C=C3)OCO4)C(=O)OC2C5=C6C(=CC=C5)OCO6
Herb Alias Names
Genkdaphine4-Oxosesamin139402-21-4DTXSID101610354-Oxo-2,6-bis(3',4'-methylenedioxyphenyl)-3,7-dioxabicyclo(3.3.0)octane(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-4-yl)-3-(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one1H,3H-Furo(3,4-c)furan-1-one, 3,6-di-1,3-benzodioxol-5-yltetrahydro-, (3R-(3alpha,3aalpha,6alpha,6aalpha))-(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-4-yl)-3-(1,3-benzodioxol-5-yl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-oneDTXCID7083526
Minimized Energy
53.98
Molecular Weight
368.090
Molecular Volume
268.91
Molecular Weight
368.337
Molecule Formula
C20H16Na07|C20H16O7
Num Macro Chains
0
Molecular Formula
C20H16O7
Molecular Formula
C20H16O7
Molecular Formula
C20H16O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1428.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
2
Molecular Polar Sasa
79.6748
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.884
Admet Ext Hepatotoxic
-1.08495
Admet Unknown Alog P98
0
Molecular Surface Area
311.08
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
0.15
Admet Ext Ppb Applicability#Md
11.9201
Fda Maximum Daily Dose (Fdamdd)
0.275
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2359
Admet Ext Ppb Applicability#Mdpvalue
0.112679
Molecular Fractional Polar Surface Area
0.232
Admet Ext Hepatotoxic Applicability#Md
12
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000162
Quantitative Estimate Of Drug Likeness（Qed）
0.755