ITCMDBv1
IngredientID 25769

40957-99-1

C21H24O7

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Herb: 12Ingredient: 1Reference: 1Target: 16Links: 29
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25769
Core Entity Id
31838
Source Entity Count
1
Preferred Name
40957-99-1
Name En
Pubchem Id
133561836
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC
Molecular Formula
C21H24O7
Molecular Weight
388.4160
Inchikey
VJOBNGRIBLNUKN-BMHXQBNDSA-N
Inchi
InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC
Cas Id
40957-99-1
Ob Score
57.2040
Mol Logp
3.1988
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.8130
Polar Surface Area
86.6100
Molecular Volume
316.9300
Alogp
2.1670

Names

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

Name
40957-99-1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Medioresinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Medioresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-medioresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-medioresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-medioresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
40957-99-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
40957-99-1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
40957-99-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
40957-99-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Medioresinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
广金茜草;荜澄茄;雷公藤;杜仲;西洋接骨木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG JING QIAN CAO;BI CHENG QIE;LEI GONG TENG;DU ZHONG;XI YANG JIE GU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wallich Madder;Cubeba Pepper;Common Threewingnut;Eucommia;Black Elder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Mediaresinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Mediaresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Medioresinol di-O-beta-D-glucopyranoside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
(–)-Medioresinol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
40957-99-1
Role
alias
Source
HERB_v2
Preferred
No
Name
40957-99-1
Role
alias
Source
TCMBank
Preferred
No
Name
40957-99-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67644
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67644
Role
alias
Source
HERB_v2
Preferred
No
Name
J74JLA8FFA
Role
alias
Source
itcmdb_public
Preferred
No
Name
J74JLA8FFA
Role
alias
Source
HERB_v2
Preferred
No
Name
MEDIORESINOL
Role
alias
Source
HERB_v2
Preferred
No
Name
MEDIORESINOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Medioresil
Role
alias
Source
HERB_v2
Preferred
No
Name
Medioresil
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Medioresinol(+)-Medioresinol(-)-medioresinol广金茜草;荜澄茄;雷公藤;杜仲;西洋接骨木GUANG JING QIAN CAO;BI CHENG QIE;LEI GONG TENG;DU ZHONG;XI YANG JIE GU MUWallich Madder;Cubeba Pepper;Common Threewingnut;Eucommia;Black Elder(+)-Mediaresinol(+)-Medioresinol di-O-beta-D-glucopyranoside_qt(–)-Medioresinol4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[4,3-c]furan-1-yl]-2,6-dimethoxy-phenol4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenolCHEBI:67644J74JLA8FFAMedioresil

Cross References

Trusted external identifiers retained for this final record.

Cas
40957-99-1
Herb
HBIN009785HBIN034631HBIN034632HBIN034633
Npass
NPC126409NPC99572
Tcmid
136333298534045
Tcmsp
MOL002058MOL009009
Sym Map
SMIT00747SMIT04370SMIT25321
Pub Chem
1335618361381138621816814546425
Tcmbank
TCMBANKIN038275TCMBANKIN051046TCMBANKIN061765
Etcm Ingredient
(+)-medioresinol(-)-medioresinol40957-99-1
Itcmdb Generated
ITX-INGREDIENT-12178DF3BB0EITX-INGREDIENT-8F51E7726DCAITX-INGREDIENT-D91D942BEE1DITX-INGREDIENT-F66642598106ITX-INGREDIENT-F9B55A15F608

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.48522
Jx
1.53995
Jy
1.63145
Bic
0.66901
Cic
1.32212
Phi
5.48362
Sic
0.72497
Log D
2.167
Sc 0
28
Sc 1
31
Sc 2
45
Type
Other ingredients
Alog P
2.167
Chi 0
19.8361
Chi 1
13.5664
Chi 2
11.9561
In Ch I
InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1
Mol Wt
388.4160000000001
Pmi X
179.861182.326
Cas Id
40957-99-1
Energy
68.4470.39
Sc 3 C
11
Sc 3 P
65
Smiles
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OCc1(O[H])c(OC([H])([H])[H])c([H])c([C@]2([H])[C@@]([H])(C([H])([H])O[C@]3([H])c4c([H])c(OC([H])([H])[H])c(O[H])c([H])c4[H])[C@]3([H])C([H])([H])O2)c([H])c1OC([H])([H])[H]
Zagreb
152
37 Flag
37
Chi 3 C
1.80581
Chi 3 P
11.2018
Chi V 0
16.046
Chi V 1
9.11966
Chi V 2
7.04089
C Count
21
Kappa 1
21.2404
Kappa 2
9.01333
Kappa 3
4
Mol Log P
3.198800000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
100.989
Chi 3 Ch
0
Dipole X
-1.321561.31623
Dipole Y
1.535851.5429
Dipole Z
-0.116560.10449
Iac Mean
1.43256
In Ch Ikey
VJOBNGRIBLNUKN-BMHXQBNDSA-N
Is Chiral
0
Ob Score
57.20457.2044744557.204474; 87.18865987.18865987.1886593987.189
Suppress
0
Tcm Name
广金茜草;荜澄茄;雷公藤;杜仲;西洋接骨木
Admet Bbb
-0.849
Chi V 3 C
0.89792
Chi V 3 P
5.62712
Es Sum D O
0
Es Sum T N
0
E Adj Equ
431.052
E Adj Mag
584.267
Hba Count
5
Hbd Count
2
Iac Total
74.4936
Jurs Rasa
0.68410.69565
Jurs Rncg
0.139
Jurs Rncs
2.263822.59149
Jurs Rpcg
0.13166
Jurs Rpcs
0.95403
Jurs Rpsa
0.304340.31589
Jurs Sasa
577.378578.653
Jurs Tasa
395.861401.658
Jurs Tpsa
175.72182.791
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
107.138107.185
Shadow Xz
54.451454.4867
Shadow Yz
36.02936.0737
Shadow Nu
3.708263.7139
Tcm Name2
GUANG JING QIAN CAO;BI CHENG QIE;LEI GONG TENG;DU ZHONG;XI YANG JIE GU MU
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/5259.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/(+)-medioresinol.mol2
Reference
683, 1209, 4369, 4797, 5217
Chi V 3 Ch
0
Dipole Mag
2.028862.0314
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
20
Es Sum Ss O
27.993
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.4753
Kappa 2 Am
7.8839
Kappa 3 Am
3.38881
Num Hdonors
2
Num Chains
7
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
8.837
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.025
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
4.532
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
33.857739.4802
Jurs Dpsa 3
82.235184.4612
Jurs Fnsa 1
0.465810.47074
Jurs Fnsa 2
-1.24876-1.26199
Jurs Fnsa 3
-0.11379-0.11776
Jurs Fpsa 1
0.529250.53418
Jurs Fpsa 2
0.532310.53727
Jurs Fpsa 3
0.028210.02864
Jurs Pnsa 1
268.949272.398
Jurs Pnsa 2
-721.005-730.25
Jurs Pnsa 3
-65.6978-68.1368
Jurs Ppsa 1
306.255308.429
Jurs Ppsa 3
16.324416.5373
Jurs Wnsa 1
155.285157.624
Jurs Wnsa 2
-416.292-422.561
Jurs Wnsa 3
-37.9325-39.4276
Jurs Wpsa 1
177.215178.08
Jurs Wpsa 3
9.446149.54825
Num Pi Bonds
0
Tcm Name En
Wallich Madder;Cubeba Pepper;Common Threewingnut;Eucommia;Black Elder
Admet Psa 2 D
86.281
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
2
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.1
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.01
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
2.167
Admet Ext Ppb
0.322755
Drug Likeness
0.813
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
21
Organic Count
28
Rad Of Gyration
3.33323.40117
Shadow Xyfrac
0.59850.59916
Shadow Xzfrac
0.69331
Shadow Yzfrac
0.746850.74842
Strain Energy
39.1139.36
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
388.152
Molecular Sasa
589.172
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.065717.0842
Shadow Ylength
10.477910.4824
Shadow Zlength
4.600074.60208
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC
Molecular Savol
514.795
Molecule Weight
388.45
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.37056
Admet Solubility
-3.36
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC
Herb Alias Names
MEDIORESINOL(+)-MedioresinolMedioresil(-)-medioresinol4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenolCHEBI:67644(+)-MediaresinolMedioresinol, (+)-J74JLA8FFA
Minimized Energy
29.0831.28
Molecular Weight
388.150
Molecular Volume
316.93319.67
Molecular Weight
388.4 g/mol388.41388.411
Molecule Formula
C21H24O7
Num Macro Chains
0
Molecular Formula
C21H24O7
Molecular Formula
C21H24O7
Molecular Formula
C21H24O7
Num Rotatable Bonds
5
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
5
Molecular Polar Sasa
117.808
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.427
Admet Ext Hepatotoxic
-2.74948
Admet Unknown Alog P98
0
Molecular Surface Area
383.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
86.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.199
Admet Ext Ppb Applicability#Md
9.86802
Fda Maximum Daily Dose (Fdamdd)
0.5070.669
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5467
Admet Ext Ppb Applicability#Mdpvalue
0.931955
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
10.1081
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.07088
Quantitative Estimate Of Drug Likeness（Qed）
0.813