ITCMDBv1
IngredientID 23420

Kadsuranin

C23H28O6

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23420
Core Entity Id
29215
Source Entity Count
1
Preferred Name
Kadsuranin
Name En
Pubchem Id
174277
Smiles Canonical
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3
Molecular Formula
C23H28O6
Molecular Weight
400.4710
Inchikey
RTZKSTLPRTWFEV-QWHCGFSZSA-N
Inchi
InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1
Isomeric Smiles
C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)OC)OC)OCO3
Cas Id
82467-51-4
Ob Score
9.4020
Mol Logp
4.4875
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.7540
Polar Surface Area
55.3800
Molecular Volume
379.7000
Alogp
6.5640

Names

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

Name
Kadsuranin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kadsuranin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kadsuranin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kadsuranin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kadsuranin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
长梗南五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG GENG NAN WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longpeduncle Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-gamma-Schizandrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-gamma-Schizandrin
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S,7R)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,7R)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10R)-3,4,5,19-TETRAMETHOXY-9,10-DIMETHYL-15,17-DIOXATETRACYCLO[10.7.0.0(2),?.0(1)?,(1)?]NONADECA-1(12),2(7),3,5,13,18-HEXAENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S,10R)-3,4,5,19-TETRAMETHOXY-9,10-DIMETHYL-15,17-DIOXATETRACYCLO[10.7.0.0(2),?.0(1)?,(1)?]NONADECA-1(12),2(7),3,5,13,18-HEXAENE
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
713102-92-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
713102-92-2
Role
alias
Source
HERB_v2
Preferred
No
Name
82467-51-4
Role
alias
Source
HERB_v2
Preferred
No
Name
82467-51-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5517
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5517
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin L1 methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Gomisin L1 methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rubschisandrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rubschisandrin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

长梗南五味子CHANG GENG NAN WU WEI ZILongpeduncle Kadsura(-)-gamma-Schizandrin(6S,7R)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole(9S,10R)-3,4,5,19-TETRAMETHOXY-9,10-DIMETHYL-15,17-DIOXATETRACYCLO[10.7.0.0(2),?.0(1)?,(1)?]NONADECA-1(12),2(7),3,5,13,18-HEXAENE(9S,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene713102-92-282467-51-4CHEBI:5517Gomisin L1 methyl etherRubschisandrin

Cross References

Trusted external identifiers retained for this final record.

Cas
82467-51-4
Herb
HBIN031711
Npass
NPC228612
Tcmid
12000
Tcmsp
MOL009214
Sym Map
SMIT10378
Pub Chem
174277
Tcmbank
TCMBANKIN044746
Etcm Ingredient
Kadsuranin
Itcmdb Generated
ITX-INGREDIENT-0D0213221708ITX-INGREDIENT-E90592DFEB3E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.21226
Jx
2.12371
Jy
2.23064
Bic
0.60358
Cic
1.74193
Phi
6.91438
Sic
0.64839
Log D
6.564
Sc 0
31
Sc 1
34
Sc 2
51
Type
Other ingredients
Alog P
6.564
Chi 0
22.4469
Chi 1
14.887
Chi 2
13.1736
In Ch I
InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1
Mol Wt
400.4710000000002
Pmi X
517.564
Cas Id
82467-51-4
Energy
166.3
Sc 3 C
14
Sc 3 P
78
Zagreb
170
37 Flag
37
Chi 3 C
2.16718
Chi 3 P
12.543
Chi V 0
21.6534
Chi V 1
11.6607
Chi V 2
9.48165
C Count
23
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
3.86587
Mol Log P
4.487500000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
124.638
Chi 3 Ch
0
Dipole X
2.57912
Dipole Y
-1.76211
Dipole Z
-0.86674
Iac Mean
1.55634
In Ch Ikey
RTZKSTLPRTWFEV-QWHCGFSZSA-N
Is Chiral
0
Ob Score
9.4029.402059603
Suppress
0
Tcm Name
长梗南五味子
Chi V 3 C
1.57035
Chi V 3 P
7.98529
Es Sum D O
0
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
6
Hbd Count
0
Iac Total
88.7116
Jurs Rasa
0.92742
Jurs Rncg
0.14478
Jurs Rncs
0.55847
Jurs Rpcg
0.12818
Jurs Rpcs
6.2538
Jurs Rpsa
0.07257
Jurs Sasa
605.269
Jurs Tasa
561.339
Jurs Tpsa
43.9299
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
121.164
Shadow Xz
56.8252
Shadow Yz
48.3214
Shadow Nu
2.50564
Tcm Name2
CHANG GENG NAN WU WEI ZI
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2007_3d_all/12003.mol2
Reference
660, 2436
Chi V 3 Ch
0
Dipole Mag
3.24162
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
34.936
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.3226
Kappa 2 Am
9.19047
Kappa 3 Am
3.61295
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
9.388
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
Es Sum S Ch3
11.081
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
37.1908
Jurs Dpsa 3
49.0786
Jurs Fnsa 1
0.46927
Jurs Fnsa 2
-1.12079
Jurs Fnsa 3
-0.04373
Jurs Fpsa 1
0.53072
Jurs Fpsa 2
0.6574
Jurs Fpsa 3
0.03736
Jurs Pnsa 1
284.039
Jurs Pnsa 2
-678.374
Jurs Pnsa 3
-26.4629
Jurs Ppsa 1
321.23
Jurs Ppsa 3
22.6158
Jurs Wnsa 1
171.92
Jurs Wnsa 2
-410.598
Jurs Wnsa 3
-16.0172
Jurs Wpsa 1
194.43
Jurs Wpsa 3
13.6886
Num Pi Bonds
0
Tcm Name En
Longpeduncle Kadsura
Admet Psa 2 D
53.58
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
1.833
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.827
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
6.564
Admet Ext Ppb
4.52082
Drug Likeness
0.754
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
6
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
6
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
22
Organic Count
31
Rad Of Gyration
3.64151
Shadow Xyfrac
0.66415
Shadow Xzfrac
0.62393
Shadow Yzfrac
0.66367
Strain Energy
110.36
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
556.01
Molecular Sasa
693.896
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1063
Shadow Ylength
12.0767
Shadow Zlength
6.02892
Admet Bbb Level
4
Isomeric Smiles
C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)OC)OC)OCO3
Molecular Savol
643.247
Molecule Weight
400.51
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.896576
Admet Solubility
-8.028
Canonical Smiles
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3
Herb Alias Names
RubschisandrinGomisin L1 methyl ether82467-51-4CHEBI:5517(-)-gamma-Schizandrin(6S,7R)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole(9S,10R)-3,4,5,19-TETRAMETHOXY-9,10-DIMETHYL-15,17-DIOXATETRACYCLO[10.7.0.0(2),?.0(1)?,(1)?]NONADECA-1(12),2(7),3,5,13,18-HEXAENE(9S,10R)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene713102-92-2
Minimized Energy
55.94
Molecular Weight
556.010
Molecular Volume
379.7
Molecular Weight
558.257
Num Macro Chains
0
Molecular Formula
C23H26Br2O6
Molecular Formula
C23H28O6
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
52.8356
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-7.95
Admet Ext Hepatotoxic
2.25286
Admet Unknown Alog P98
0
Molecular Surface Area
472.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
0
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
55.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.076
Admet Ext Ppb Applicability#Md
11.4667
Fda Maximum Daily Dose (Fdamdd)
0.048
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.6726
Admet Ext Ppb Applicability#Mdpvalue
0.261898
Molecular Fractional Polar Surface Area
0.117
Admet Ext Hepatotoxic Applicability#Md
11.1469
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003844
Quantitative Estimate Of Drug Likeness（Qed）
0.458