ITCMDBv1
IngredientID 23431

Kadsurin

C25H30O8

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 8Links: 13
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23431
Core Entity Id
29227
Source Entity Count
1
Preferred Name
Kadsurin
Name En
Pubchem Id
171064
Smiles Canonical
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)OC)OC)OC
Molecular Formula
C25H30O8
Molecular Weight
458.5070
Inchikey
QUGMSTJBNZWXQS-SQHYZVFZSA-N
Inchi
InChI=1S/C25H30O8/c1-12-8-15-9-17(27-4)22(28-5)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-18-23(25(20)30-7)32-11-31-18/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21-/m1/s1
Isomeric Smiles
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C)OCO4)OC)OC)OC)OC
Cas Id
51670-40-7
Ob Score
25.2209
Mol Logp
4.5492
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.6040
Polar Surface Area
81.6800
Molecular Volume
381.4100
Alogp
4.4120

Names

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

Name
Kadsurin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kadsurin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kadsurin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kadsurin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
kadsurin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((9R,10R,11R)-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)-hexaen-11-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
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)-hexaen-11-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
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)-hexaen-11-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
51670-40-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
51670-40-7
Role
alias
Source
TCMBank
Preferred
No
Name
51670-40-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Ananolignan A
Role
alias
Source
HERB_v2
Preferred
No
Name
Ananolignan A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-8-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, acetate, stereoisomer (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-8-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, acetate, stereoisomer (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-8-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, acetate, stereoisomer (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67453
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67453
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80199608
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80199608
Role
alias
Source
HERB_v2
Preferred
No
Name
Kadsurin
Role
alias
Source
TCMBank
Preferred
No
Name
[(9R,10R,11R)-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)-hexaen-11-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[tetramethoxy(dimethyl)[?]yl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[tetramethoxy(dimethyl)[?]yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[tetramethoxy(dimethyl)[?]yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
日本南五味子; 内南五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN NAN WU WEI ZI; NEI NAN WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Kadsura; Fengqing Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((9R,10R,11R)-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)-hexaen-11-yl) acetate3,4,5,19-Tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-ol51670-40-7Ananolignan ABenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-8-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, acetate, stereoisomer (VAN)CHEBI:67453DTXSID80199608[(9R,10R,11R)-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)-hexaen-11-yl] acetate[tetramethoxy(dimethyl)[?]yl] acetate日本南五味子; 内南五味子RI BEN NAN WU WEI ZI; NEI NAN WU WEI ZIJapanese Kadsura; Fengqing Kadsura

Cross References

Trusted external identifiers retained for this final record.

Cas
51670-40-7
Herb
HBIN031724
Npass
NPC76415
Tcmid
12009
Tcmsp
MOL000504MOL009215
Sym Map
SMIT00404
Tcm Id
16099229393245
Pub Chem
171064
Tcmbank
TCMBANKIN034419TCMBANKIN053320
Etcm Ingredient
Kadsurin
Itcmdb Generated
ITX-INGREDIENT-CD2D67948761ITX-INGREDIENT-4F0E55356C28

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.87
Jx
2.06856
Jy
2.1957
Bic
0.71319
Cic
1.17439
Phi
6.9705
Sic
0.76718
Log D
4.412
Sc 0
33
Sc 1
36
Sc 2
53
Type
Other ingredients
Alog P
4.412
Chi 0
23.8611
Chi 1
15.8533
Chi 2
14.155
In Ch I
InChI=1S/C25H30O8/c1-12-8-15-9-17(27-4)22(28-5)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-18-23(25(20)30-7)32-11-31-18/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21-/m1/s1
Mol Wt
458.5070000000003
Pmi X
460.873
Cas Id
51670-40-7
Energy
169.35
Sc 3 C
14
Sc 3 P
78
Smiles
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)OC)OC)OC
Zagreb
178
Chi 3 C
2.37511
Chi 3 P
12.5551
Chi V 0
20.0669
Chi V 1
10.8556
Chi V 2
8.35783
Kappa 1
26.0741
Kappa 2
10.9477
Kappa 3
4.73372
Mol Log P
4.549200000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
119.983
Chi 3 Ch
0
Dipole X
5.90836
Dipole Y
-0.99297
Dipole Z
0.14649
Iac Mean
1.41691
In Ch Ikey
QUGMSTJBNZWXQS-SQHYZVFZSA-N
Is Chiral
0
Ob Score
25.22086625.2208663125.221
Suppress
0
Tcm Name
日本南五味子; 内南五味子
Admet Bbb
-0.053
Chi V 3 C
1.21189
Chi V 3 P
6.5323
Es Sum D O
12.142
Es Sum T N
0
E Adj Equ
529.358
E Adj Mag
713.16
Hba Count
8
Hbd Count
0
Iac Total
89.2655
Jurs Rasa
0.84292
Jurs Rncg
0.12103
Jurs Rncs
1.03749
Jurs Rpcg
0.17507
Jurs Rpcs
0.93027
Jurs Rpsa
0.15707
Jurs Sasa
634.1
Jurs Tasa
534.497
Jurs Tpsa
99.6022
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
117.801
Shadow Xz
65.9477
Shadow Yz
53.2833
Shadow Nu
2.27541
Tcm Name2
RI BEN NAN WU WEI ZI; NEI NAN WU WEI ZI
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/4649.mol2
Reference
658, 2436, 4644, 5055.
Chi V 3 Ch
0
Dipole Mag
5.99301
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
40.434
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.9704
Kappa 2 Am
9.59626
Kappa 3 Am
4.01788
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
1
Es Count T N
0
Es Sum Aa Ch
3.849
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.364
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.36
Es Sum S Ch3
11.982
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
157.623
Jurs Dpsa 3
61.0889
Jurs Fnsa 1
0.37571
Jurs Fnsa 2
-1.07554
Jurs Fnsa 3
-0.05636
Jurs Fpsa 1
0.62428
Jurs Fpsa 2
0.92089
Jurs Fpsa 3
0.03998
Jurs Pnsa 1
238.238
Jurs Pnsa 2
-681.999
Jurs Pnsa 3
-35.7323
Jurs Ppsa 1
395.861
Jurs Ppsa 3
25.3566
Jurs Wnsa 1
151.067
Jurs Wnsa 2
-432.455
Jurs Wnsa 3
-22.6579
Jurs Wpsa 1
251.016
Jurs Wpsa 3
16.0786
Num Pi Bonds
0
Tcm Name En
Japanese Kadsura; Fengqing Kadsura
Admet Psa 2 D
79.811
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
7
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.774
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.355
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
0
Admet Alog P98
4.412
Admet Ext Ppb
2.12381
Drug Likeness
0.604
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
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
7
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
30
Num Ring Bonds
22
Organic Count
33
Rad Of Gyration
3.53852
Shadow Xyfrac
0.63338
Shadow Xzfrac
0.64056
Shadow Yzfrac
0.65188
Strain Energy
117.44
Es Count Ss Ch2
2
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
458.194
Molecular Sasa
686.266
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3055
Shadow Ylength
12.1517
Shadow Zlength
6.72647
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C)OCO4)OC)OC)OC)OC
Molecular Savol
597.343
Molecule Weight
456.58
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.62204
Admet Solubility
-5.923
Canonical Smiles
CC1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3C(C1C)OC(=O)C)OCO4)OC)OC)OC)OC
Herb Alias Names
51670-40-7[(9R,10R,11R)-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)-hexaen-11-yl] acetateCHEBI:67453DTXSID80199608Ananolignan A3,4,5,19-Tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-olBenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-8-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, acetate, stereoisomer (VAN)[tetramethoxy(dimethyl)[?]yl] acetate((9R,10R,11R)-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)-hexaen-11-yl) acetate
Minimized Energy
51.91
Molecular Weight
456.210
Molecular Volume
381.41
Molecular Weight
458.5
Molecule Formula
C25H30O8182
Num Macro Chains
0
Molecular Formula
C26H32O7
Molecular Formula
C25H30O8
Molecular Formula
C25H30O8
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
85.7055
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.255
Admet Ext Hepatotoxic
-0.114036
Admet Unknown Alog P98
0
Molecular Surface Area
478.65
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
8
Molecular Polar Surface Area
81.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.124
Admet Ext Ppb Applicability#Md
10.181
Fda Maximum Daily Dose (Fdamdd)
0.047
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3678
Admet Ext Ppb Applicability#Mdpvalue
0.855568
Molecular Fractional Polar Surface Area
0.17
Admet Ext Hepatotoxic Applicability#Md
8.86688
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001311
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.524728
Quantitative Estimate Of Drug Likeness（Qed）
0.529