ITCMDBv1
IngredientID 18203

Epiaschantin

C22H24O7

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: 3Ingredient: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18203
Core Entity Id
23409
Source Entity Count
1
Preferred Name
Epiaschantin
Name En
Pubchem Id
10408679
Smiles Canonical
COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5
Molecular Formula
C22H24O7
Molecular Weight
400.4270
Inchikey
ONDWGDNAFRAXCN-YJPXFSGGSA-N
Inchi
InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21-/m0/s1
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5
Cas Id
Ob Score
Mol Logp
3.5163
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.7610
Polar Surface Area
64.6100
Molecular Volume
325.1600
Alogp
2.4190

Names

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

Name
(+)-epiaschantin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-epiaschantin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-epiaschantin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Epiaschantin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-epiaschantin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-epiaschantin
Role
alias
Source
itcmdb_public
Preferred
No
Name
41689-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
41689-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761681
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761681
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL480876
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL480876
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0112941
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0112941
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-52936
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-52936
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8833
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8833
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7279
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7279
Role
alias
Source
itcmdb_public
Preferred
No
Name
望春玉兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WANG CHUN YU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Biond Magnolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Aschantin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aschantin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Aschantin
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole, 5-(tetrahydro-4-(3,4,5-(trimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl))-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzodioxole, 5-[tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4S,6aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
13060-15-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(Tetrahydro-4-(3,4,5-(trimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl))-1,3-benzodioxole (1S-(1alpha,3aalpha,4alpha,6aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00156632
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-epiaschantin41689-50-3AKOS040761681CHEMBL480876CS-0112941DA-52936FS-8833HY-N7279望春玉兰WANG CHUN YU LANBiond MagnoliaAschantin(+)-Aschantin1,3-Benzodioxole, 5-(tetrahydro-4-(3,4,5-(trimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl))-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-1,3-Benzodioxole, 5-[tetrahydro-4-(3,4,5-trimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]-, (1S,3aR,4S,6aR)-13060-15-65-(Tetrahydro-4-(3,4,5-(trimethoxyphenyl)-1H,3H-furo(3,4-c)furan-1-yl))-1,3-benzodioxole (1S-(1alpha,3aalpha,4alpha,6aalpha))-5-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxoleDTXSID00156632

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025264HBIN025265HBIN017039
Npass
NPC189474NPC218587
Tcmid
68311843
Tcm Id
209276589
Pub Chem
10408679137706650122643
Tcmbank
TCMBANKIN001406TCMBANKIN042214TCMBANKIN053483TCMBANKIN032279
Etcm Ingredient
EpiaschantinAschantin
Itcmdb Generated
ITX-INGREDIENT-677FEA42771CITX-INGREDIENT-1BC9D98BAC4BITX-INGREDIENT-8B42F1CBE1B1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.46954
Jx
1.35153
Jy
1.43902
Bic
0.65643
Cic
1.38843
Phi
5.13026
Sic
0.71419
Log D
2.419
Sc 0
29
Sc 1
33
Sc 2
48
Alog P
2.419
Chi 0
19.9575
Chi 1
14.2282
Chi 2
12.4746
In Ch I
InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21-/m0/s1
Mol Wt
400.4270000000002
Pmi X
149.627
Energy
103.47
Sc 3 C
11
Sc 3 P
71
Smiles
COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5
Zagreb
162
Chi 3 C
1.68041
Chi 3 P
11.7999
Chi V 0
16.6752
Chi V 1
9.65805
Chi V 2
7.40694
Kappa 1
20.8779
Kappa 2
8.85937
Kappa 3
3.75481
Mol Log P
3.516300000000002
Sc 3 Ch
0
Alog P Mr
103.368
Chi 3 Ch
0
Dipole X
0.8091
Dipole Y
-3.6818
Dipole Z
-0.2913
Iac Mean
1.42984
In Ch Ikey
ONDWGDNAFRAXCN-YJPXFSGGSA-N
Is Chiral
0
Tcm Name
望春玉兰
Admet Bbb
-0.395
Chi V 3 C
0.88743
Chi V 3 P
6.00489
Es Sum D O
0
Es Sum T N
0
E Adj Equ
468.574
E Adj Mag
632.156
Hba Count
7
Hbd Count
0
Iac Total
75.7817
Jurs Rasa
0.78612
Jurs Rncg
0.14358
Jurs Rncs
2.64615
Jurs Rpcg
0.13457
Jurs Rpcs
6.53316
Jurs Rpsa
0.21387
Jurs Sasa
587.132
Jurs Tasa
461.557
Jurs Tpsa
125.575
Num Atoms
29
Num Bonds
33
Num Rings
5
Shadow Xy
109.59
Shadow Xz
59.8002
Shadow Yz
32.0966
Shadow Nu
4.02406
Tcm Name2
WANG CHUN YU LAN
V Adj Equ
333.703
V Adj Mag
398.93
Mol2 Path
/TCM_database/2007_3d_all/06832.mol2
Reference
5030
Chi V 3 Ch
0
Dipole Mag
3.78089
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
39.838
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.143
Kappa 2 Am
7.7719
Kappa 3 Am
3.19243
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.931
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.475
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
4.837
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
115.709
Jurs Dpsa 3
70.1977
Jurs Fnsa 1
0.40146
Jurs Fnsa 2
-1.0419
Jurs Fnsa 3
-0.07873
Jurs Fpsa 1
0.59853
Jurs Fpsa 2
0.70534
Jurs Fpsa 3
0.04083
Jurs Pnsa 1
235.711
Jurs Pnsa 2
-611.732
Jurs Pnsa 3
-46.2243
Jurs Ppsa 1
351.421
Jurs Ppsa 3
23.9734
Jurs Wnsa 1
138.394
Jurs Wnsa 2
-359.168
Jurs Wnsa 3
-27.1398
Jurs Wpsa 1
206.33
Jurs Wpsa 3
14.0756
Num Pi Bonds
0
Tcm Name En
Biond Magnolia
Admet Psa 2 D
62.51
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
1.526
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.39
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
2.419
Admet Ext Ppb
1.82959
Drug Likeness
0.761
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
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
24
Num Ring Bonds
25
Organic Count
29
Rad Of Gyration
5.18427
Shadow Xyfrac
0.63578
Shadow Xzfrac
0.70546
Shadow Yzfrac
0.7493
Strain Energy
51.12
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
400.152
Molecular Sasa
603.386
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.469
Shadow Ylength
9.33297
Shadow Zlength
4.58964
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5
Molecular Savol
526.9
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.818905
Admet Solubility
-4.067
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5
Herb Alias Names
41689-50-3(+)-epiaschantinCHEMBL480876HY-N7279AKOS040761681FS-8833DA-52936CS-0112941
Minimized Energy
52.35
Molecular Weight
400.150
Molecular Volume
325.16
Molecular Weight
400.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H24O7
Molecular Formula
C22H24O7
Molecular Formula
C22H24O7
Num Rotatable Bonds
5
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
3
Num Rotatable Bonds
5
Molecular Polar Sasa
58.8663
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.894
Admet Ext Hepatotoxic
0.55186
Admet Unknown Alog P98
0
Molecular Surface Area
386.49
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
64.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.097
Admet Ext Ppb Applicability#Md
9.23572
Fda Maximum Daily Dose (Fdamdd)
0.831
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5632
Admet Ext Ppb Applicability#Mdpvalue
0.991363
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
9.72323
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.156958
Quantitative Estimate Of Drug Likeness（Qed）
0.761