ITCMDBv1
IngredientID 18818

Eudesmin

C22H26O6

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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18818
Core Entity Id
24095
Source Entity Count
1
Preferred Name
Eudesmin
Name En
Pubchem Id
137795855
Smiles Canonical
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC
Molecular Formula
C22H26O6
Molecular Weight
386.4440
Inchikey
PEUUVVGQIVMSAW-DJDZNOHASA-N
Inchi
InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1
Isomeric Smiles
COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC
Cas Id
526-06-7
Ob Score
33.2866
Mol Logp
3.7962
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
6
Drug Likeness
0.7530
Polar Surface Area
55.3800
Molecular Volume
323.4400
Alogp
2.6350

Names

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

Name
(1R,3As,4R,6As)-1,4-Bis(3,4-Dimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Eudesmin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-eudesmin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-eudesmin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,3As,4R,6As)-1,4-Bis(3,4-Dimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,3aS,4R,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3aS,4R,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r,3as,4r,6as)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,3as,4r,6as)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eudesmin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eudesmin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
望春玉兰;芸香科;窄叶南洋杉;半皮桉;细枘木姜子;皱叶木兰;望春木兰;窄叶南洋杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WANG CHUN YU LAN;Haplophyllum sp. (Rutaceae);ZHAI YE NAN YANG SHAN;BAN PI AN; XI BING MU JIANG ZI;ZHOU YE MU LAN;Haplophyllum sp;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Biond MagnoIia;Candelabar Tree;HemihuII EucaIyptus* ;Slenderstalk Litse*;Wrinkleleaf Magnolia*;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-pinoresinol dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Eudesmin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aS,6R,6aS)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aS,6R,6aS)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H,3H-Furo[3,4-c]furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-,(1R,3aS,4R,6aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,3H-Furo[3,4-c]furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-,(1R,3aS,4R,6aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
29106-36-3
Role
alias
Source
HERB_v2
Preferred
No
Name
29106-36-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3TPV0HJ9B0
Role
alias
Source
HERB_v2
Preferred
No
Name
3TPV0HJ9B0
Role
alias
Source
itcmdb_public
Preferred
No
Name
526-06-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
526-06-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL523743
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL523743
Role
alias
Source
HERB_v2
Preferred
No
Name
Eudesmin
Role
alias
Source
HERB_v2
Preferred
No
Name
Eudesmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eudesmine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 35476
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC35476
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinoresinol dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinoresinol, O,O-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinoresinol, O,O-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL167340
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL167340
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3TPV0HJ9B0
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3TPV0HJ9B0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zinc03996196
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ZINC03996196
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Epieudesmin
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL464352
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,3As,4R,6As)-1,4-Bis(3,4-Dimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[4,3-C]Furan(+)-Eudesmin望春玉兰;芸香科;窄叶南洋杉;半皮桉;细枘木姜子;皱叶木兰;望春木兰;窄叶南洋杉WANG CHUN YU LAN;Haplophyllum sp. (Rutaceae);ZHAI YE NAN YANG SHAN;BAN PI AN; XI BING MU JIANG ZI;ZHOU YE MU LAN;Haplophyllum sp;Biond MagnoIia;Candelabar Tree;HemihuII EucaIyptus* ;Slenderstalk Litse*;Wrinkleleaf Magnolia*;(+)-pinoresinol dimethyl ether(-)-Eudesmin(3R,3aS,6R,6aS)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan(3R,3aS,6R,6aS)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan(3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan1H,3H-Furo[3,4-c]furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-,(1R,3aS,4R,6aS)-29106-36-33TPV0HJ9B0526-06-7CHEMBL523743EudesmineNSC 35476NSC35476Pinoresinol dimethyl etherPinoresinol, O,O-dimethyl-SCHEMBL167340UNII-3TPV0HJ9B0Zinc03996196(-)-Epieudesmin(1R,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furanCHEMBL464352

Cross References

Trusted external identifiers retained for this final record.

Cas
526-06-716499-02-8
Herb
HBIN003090HBIN026056HBIN026057HBIN048969
Npass
NPC18449NPC34902NPC93981
Tcmid
17400356937511
Tcmsp
MOL003576MOL009047MOL001555
Sym Map
SMIT05625SMIT10233SMIT17233SMIT03950
Tcm Id
1720
Pub Chem
137795855325601731177299790
Tcmbank
TCMBANKIN000007TCMBANKIN017774TCMBANKIN051281TCMBANKIN028071
Etcm Ingredient
(1R,3aS,4R,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furanEudesmin
Itcmdb Generated
ITX-INGREDIENT-0282E01DBA89ITX-INGREDIENT-51126C34AB86ITX-INGREDIENT-59213851F4A5

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.09306
Jx
1.49976
Jy
1.58757
Bic
0.59374
Cic
1.71428
Phi
5.77543
Sic
0.6434
Log D
2.635
Sc 0
28
Sc 1
31
Sc 2
44
Type
Other ingredients
Alog P
2.635
Chi 0
19.673
Chi 1
13.6937
Chi 2
11.6297
In Ch I
InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m1/s1
Mol Wt
386.4440000000001
Pmi X
130.216
Cas Id
526-06-7
Energy
86.45
Sc 3 C
10
Sc 3 P
64
Smiles
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OCc1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c([C@@]([H])([C@]([H])(C([H])([H])O[C@]2([H])c3c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c3[H])[C@]24[H])OC4([H])[H])c([H])c1[H]
Zagreb
150
Chi 3 C
1.54433
Chi 3 P
10.9858
Chi V 0
16.6372
Chi V 1
9.36816
Chi V 2
7.06441
Kappa 1
21.2404
Kappa 2
9.42768
Kappa 3
4.12597
Mol Log P
3.796200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.064
Chi 3 Ch
0
Dipole X
1.05483
Dipole Y
-0.82129
Dipole Z
0.46817
Iac Mean
1.38768
In Ch Ikey
PEUUVVGQIVMSAW-DJDZNOHASA-NPEUUVVGQIVMSAW-RZTYQLBFSA-N
Is Chiral
0
Ob Score
33.2866431433.28752.34557852.3455780452.346
Suppress
0
Tcm Name
望春玉兰;芸香科;窄叶南洋杉;半皮桉;细枘木姜子;皱叶木兰;望春木兰;窄叶南洋杉
Admet Bbb
-0.187
Chi V 3 C
0.8364
Chi V 3 P
5.7364
Es Sum D O
0
Es Sum T N
0
E Adj Equ
424.467
E Adj Mag
568.43
Hba Count
6
Hbd Count
0
Iac Total
74.9352
Jurs Rasa
0.81971
Jurs Rncg
0.15689
Jurs Rncs
2.92515
Jurs Rpcg
0.11505
Jurs Rpcs
0.86144
Jurs Rpsa
0.18028
Jurs Sasa
590.763
Jurs Tasa
484.26
Jurs Tpsa
106.503
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
108.054
Shadow Xz
62.2919
Shadow Yz
31.1005
Shadow Nu
4.26403
Tcm Name2
WANG CHUN YU LAN;Haplophyllum sp. (Rutaceae);ZHAI YE NAN YANG SHAN;BAN PI AN; XI BING MU JIANG ZI;ZHOU YE MU LAN;Haplophyllum sp;
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/2965.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
1.41646
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
33.982
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.5136
Kappa 2 Am
8.28717
Kappa 3 Am
3.51186
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.917
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.02
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
6.563
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
115.459
Jurs Dpsa 3
60.2756
Jurs Fnsa 1
0.40227
Jurs Fnsa 2
-0.95543
Jurs Fnsa 3
-0.07249
Jurs Fpsa 1
0.59772
Jurs Fpsa 2
0.54622
Jurs Fpsa 3
0.02954
Jurs Pnsa 1
237.652
Jurs Pnsa 2
-564.432
Jurs Pnsa 3
-42.8239
Jurs Ppsa 1
353.111
Jurs Ppsa 3
17.4516
Jurs Wnsa 1
140.396
Jurs Wnsa 2
-333.446
Jurs Wnsa 3
-25.2988
Jurs Wpsa 1
208.605
Jurs Wpsa 3
10.3098
Num Pi Bonds
0
Tcm Name En
Biond MagnoIia;Candelabar Tree;HemihuII EucaIyptus* ;Slenderstalk Litse*;Wrinkleleaf Magnolia*;
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
1.31
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.538
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
2.635
Admet Ext Ppb
1.46598
Drug Likeness
0.753
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
0
Es Count S Ch3
4
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
21
Organic Count
28
Rad Of Gyration
3.52387
Shadow Xyfrac
0.60073
Shadow Xzfrac
0.70541
Shadow Yzfrac
0.73728
Strain Energy
49.53
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
386.173
Molecular Sasa
606.087
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4046
Shadow Ylength
9.26939
Shadow Zlength
4.55075
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OCCOC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC
Molecular Savol
527.349
Molecule Weight
386.48
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.562375
Admet Solubility
-3.96
Canonical Smiles
COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC)OC)OC
Herb Alias Names
Eudesmin526-06-7(-)-EudesminEudesmine(3R,3aS,6R,6aS)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan(-)-EudesminNSC35476(3R,3aS,6R,6aS)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan1H,3H-Furo[3,4-c]furan, 1,4-bis(3,4-dimethoxyphenyl)tetrahydro-,(1R,3aS,4R,6aS)-SCHEMBL167340CHEMBL523743
Minimized Energy
36.92
Molecular Weight
386.170
Molecular Volume
323.44
Molecular Weight
386.4 g/mol386.438386.44
Num Macro Chains
0
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Molecular Formula
C22H26O6
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
52.8356
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.666
Admet Ext Hepatotoxic
-3.17015
Admet Unknown Alog P98
0
Molecular Surface Area
396.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.087
Admet Ext Ppb Applicability#Md
8.98297
Fda Maximum Daily Dose (Fdamdd)
0.1820.562
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7309
Admet Ext Ppb Applicability#Mdpvalue
0.996978
Molecular Fractional Polar Surface Area
0.139
Admet Ext Hepatotoxic Applicability#Md
9.59095
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.198882
Quantitative Estimate Of Drug Likeness（Qed）
0.753