ITCMDBv1
IngredientID 19630

Veraguensin

C22H28O5

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Herb: 10Ingredient: 1Target: 12Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19630
Core Entity Id
25002
Source Entity Count
1
Preferred Name
Veraguensin
Name En
Pubchem Id
15559448
Smiles Canonical
CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Molecular Formula
C22H28O5
Molecular Weight
372.4610
Inchikey
JLJAVUZBHSLLJL-GKHNXXNSSA-N
Inchi
InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m0/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Cas Id
Ob Score
25.5305
Mol Logp
4.8058
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
6
Drug Likeness
0.7280
Polar Surface Area
46.1500
Molecular Volume
321.0400
Alogp
4.3080

Names

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

Name
(?)-Galbelgin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-galbelgin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Galbelgin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-galbelgin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(−)-Galbelgin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(−)-Galbelgin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Galgravin;di-o-methyltetrahydrofuriguaiacin b;(?)-galbelgin;saucernetin;(±)-galgravin;Veraguensin;(+)-galbelgin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saucernetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saucernetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saucernetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saucernetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Veraguensin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Veraguensin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Veraguensin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Veraguensin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
三白草;美洲三白草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
海风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
红楠皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
辛夷;渐尖木兰;玉兰;美洲三白草;海风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI FENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HONG NAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SAN BAI CAO;MEI ZHOU SAN BAI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIN YI;JIAN JIAN MU LAN;YU LAN;MEI ZHOU SAN BAI CAO;HAI FENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Lizardtail;Lizard's-tail
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Kadsura Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lily Magnolia Buds;Cucumber-tree;Yulan Magnolia;Lizard’s-tail;Kadsura Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Red Nanmu Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Veraguensin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Role
alias
Source
itcmdb_public
Preferred
No
Name
19950-55-1
Role
alias
Source
HERB_v2
Preferred
No
Name
19950-55-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
83377-13-3
Role
alias
Source
HERB_v2
Preferred
No
Name
83377-13-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DVH
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DVH
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DW5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DW5
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000722
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000722
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10892
Role
alias
Source
HERB_v2
Preferred
No
Name
C10892
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69669
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69669
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9041
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9041
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL57542
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL57542
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 2,5-bis(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-, (2R,3S,4S,5R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 2,5-bis(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-, (2R,3S,4S,5R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001035
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001035
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10903560
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10903560
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN10903556
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN10903556
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN9425732
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN9425732
Role
alias
Source
HERB_v2
Preferred
No
Name
Veraguensin
Role
alias
Source
HERB_v2
Preferred
No
Name
Veraguensine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veraguensine
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC17836230
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC17836230
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(?)-Galbelgin(+)-galbelgin(-)-Galbelgin(−)-GalbelginGalgravin;di-o-methyltetrahydrofuriguaiacin b;(?)-galbelgin;saucernetin;(±)-galgravin;Veraguensin;(+)-galbelginSaucernetin三白草;美洲三白草海风藤红楠皮辛夷;渐尖木兰;玉兰;美洲三白草;海风藤HAI FENG TENGHONG NAN PISAN BAI CAO;MEI ZHOU SAN BAI CAOXIN YI;JIAN JIAN MU LAN;YU LAN;MEI ZHOU SAN BAI CAO;HAI FENG TENGChinese Lizardtail;Lizard's-tailKadsura PepperLily Magnolia Buds;Cucumber-tree;Yulan Magnolia;Lizard’s-tail;Kadsura PepperRed Nanmu Bark(+)-Veraguensin(2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane(2S,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane19950-55-183377-13-3AC1L9DVHAC1L9DW5ACon1_000722C10892CHEBI:69669CHEBI:9041CHEMBL57542Furan, 2,5-bis(3,4-dimethoxyphenyl)tetrahydro-3,4-dimethyl-, (2R,3S,4S,5R)-MEGxp0_001035SCHEMBL10903560SureCN10903556SureCN9425732VeraguensineZINC17836230

Cross References

Trusted external identifiers retained for this final record.

Cas
19950-55-1
Herb
HBIN024107HBIN027018HBIN027019HBIN027025HBIN043224HBIN047799
Npass
NPC172676NPC312713NPC93850
Tcmid
193892236780878088
Tcmsp
MOL000333
Sym Map
SMIT02956SMIT15440SMIT17606SMIT18157SMIT19916
Pub Chem
1555944844301844302644340797
Tcmbank
TCMBANKIN011645TCMBANKIN014152TCMBANKIN016199TCMBANKIN053491TCMBANKIN054372TCMBANKIN060290
Etcm Ingredient
(+)-Galbelgin(-)-Galbelgin
Itcmdb Generated
ITX-INGREDIENT-241550B5FACEITX-INGREDIENT-2E0B7B5820C9ITX-INGREDIENT-50019382AFCAITX-INGREDIENT-63F540D897E7ITX-INGREDIENT-74782DA2F7A6ITX-INGREDIENT-7A75A6A1E8A8ITX-INGREDIENT-88A86ECC29C5ITX-INGREDIENT-99E249A8BF80ITX-INGREDIENT-C289DFEA02FCITX-INGREDIENT-DCA0F307FCA2ITX-INGREDIENT-F10F74E3EEC5ITX-INGREDIENT-F76D3FCD6561

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.19933
Jx
1.82944
Jy
1.92289
Bic
0.62373
Cic
1.55555
Phi
6.29395
Sic
0.67285
Log D
4.308
Sc 0
27
Sc 1
29
Sc 2
41
Type
Other ingredients
Alog P
4.308
Chi 0
19.5517
Chi 1
13.0319
Chi 2
11.1012
In Ch I
InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m0/s1InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m1/s1
Mol Wt
372.4610000000001
Pmi X
165.184175.084201.151
Energy
49.1660.6271.47
Sc 3 C
10
Sc 3 P
58
Smiles
CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)CO(c1c([H])c([H])c([C@]2([H])[C@@](C([H])([H])[H])([H])[C@]([H])(C([H])([H])[H])[C@@](c3c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])([H])O2)c([H])c1OC([H])([H])[H])C([H])([H])[H]O1[C@]([H])(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])c3c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H]c1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c([H])c([C@]2([H])O[C@](c3c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])([H])[C@@](C([H])([H])[H])([H])[C@]2([H])C([H])([H])[H])c1[H]
Zagreb
140
37 Flag
37
Chi 3 C
1.65706
Chi 3 P
10.3937
Chi V 0
16.8147
Chi V 1
9.12901
Chi V 2
6.92435
C Count
22
Kappa 1
21.7027
Kappa 2
9.66686
Kappa 3
4.45184
Mol Log P
4.805800000000005
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
103.914
Chi 3 Ch
0
Dipole X
-0.064310.074250.27473
Dipole Y
-0.3088-0.605820.60885
Dipole Z
-1.04520.352791.27501
Iac Mean
1.33912
In Ch Ikey
JLJAVUZBHSLLJL-GKHNXXNSSA-NJLJAVUZBHSLLJL-HCIHMXRSSA-NJLJAVUZBHSLLJL-LPINMEDASA-N
Is Chiral
0
Ob Score
25.5305399625.53157.118922;25.53054;
Suppress
01
Tcm Name
 三白草;美洲三白草海风藤红楠皮辛夷辛夷;渐尖木兰;玉兰;美洲三白草;海风藤
Admet Bbb
0.471
Chi V 3 C
0.94913
Chi V 3 P
5.5499
Es Sum D O
0
Es Sum T N
0
E Adj Equ
387.726
E Adj Mag
521.319
Hba Count
5
Hbd Count
0
Iac Total
73.6517
Jurs Rasa
0.860290.862410.86375
Jurs Rncg
0.17135
Jurs Rncs
1.505491.542212.35004
Jurs Rpcg
0.13797
Jurs Rpcs
0.96640.99972
Jurs Rpsa
0.136240.137580.1397
Jurs Sasa
592.096596.525599.236
Jurs Tasa
509.379514.451517.591
Jurs Tpsa
81.645482.073982.7168
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
104.182106.696108.875
Shadow Xz
58.456259.578760.4553
Shadow Yz
34.72636.75537.4506
Shadow Nu
3.124973.165233.61232
Tcm Name2
HAI FENG TENGHONG NAN PISAN BAI CAO;MEI ZHOU SAN BAI CAOXIN YI;JIAN JIAN MU LAN;YU LAN;MEI ZHOU SAN BAI CAO;HAI FENG TENG
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/辛夷/structure/veraguensin.mol2/TCM_database/2003_3d_all/7544.mol2/TCM_database/2003_3d_all/8819.mol2/TCM_database/2007_3d_all/08088.mol2/TCM_database/2007_3d_all/08089.mol2
Reference
25374927658, 3453660, 658, 2537
Chi V 3 Ch
0
Dipole Mag
0.755411.091751.41357
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
28.117
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.9867
Kappa 2 Am
8.5025
Kappa 3 Am
3.79063
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.961
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.054
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
11.035
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-11.5483-12.3273-2.28861
Jurs Dpsa 3
52.76853.055753.0564
Jurs Fnsa 1
0.501930.509670.51028
Jurs Fnsa 2
-1.06905-1.08555-1.08684
Jurs Fnsa 3
-0.06375-0.06377-0.06414
Jurs Fpsa 1
0.489710.490320.49806
Jurs Fpsa 2
0.373180.373640.37954
Jurs Fpsa 3
0.024790.02480.02535
Jurs Pnsa 1
297.192304.037305.782
Jurs Pnsa 2
-632.977-647.555-651.272
Jurs Pnsa 3
-37.7555-38.1993-38.2608
Jurs Ppsa 1
292.488293.454294.903
Jurs Ppsa 3
14.794914.857115.0125
Jurs Wnsa 1
175.966181.365183.235
Jurs Wnsa 2
-374.783-386.282-390.265
Jurs Wnsa 3
-22.3549-22.8235-22.8904
Jurs Wpsa 1
174.476174.611175.848
Jurs Wpsa 3
8.825538.888828.9029
Num Pi Bonds
0
Tcm Name En
Chinese Lizardtail;Lizard's-tail Flos MagnoliaeKadsura PepperLily Magnolia Buds;Cucumber-tree;Yulan Magnolia;Lizard’s-tail;Kadsura PepperRed Nanmu Bark
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
44.65
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.664
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
4.308
Admet Ext Ppb
2.35747
Drug Likeness
0.728
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
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
5
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.751143.764083.82088
Shadow Xyfrac
0.562750.59390.61511
Shadow Xzfrac
0.637870.639950.65333
Shadow Yzfrac
0.640710.647570.69925
Strain Energy
33.0643.8547.96
Es Count Ss Ch2
0
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
372.194
Molecular Sasa
603.504
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.181717.194217.978
Shadow Ylength
10.448410.76139.85755
Shadow Zlength
4.976845.432195.4982
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)CC[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)CC[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Molecular Savol
523.199
Molecule Weight
372.5
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.812036
Admet Solubility
-5.317
Canonical Smiles
CC1C(C(OC1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Herb Alias Names
Veraguensin19950-55-1Veraguensine(+)-VeraguensinCHEBI:69669(2S,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolaneC10892AC1L9DW5ZINC17836230SureCN9425732
Minimized Energy
16.116.7723.51
Molecular Weight
372.190
Molecular Volume
321.04322.76323.1
Molecular Weight
372.45372.455
Molecule Formula
C22H28O5
Num Macro Chains
0
Molecular Formula
C22H28O5
Molecular Formula
C22H28O5
Molecular Formula
C22H28O5
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2956.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
46.8049
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-5.543
Admet Ext Hepatotoxic
-2.23968
Admet Unknown Alog P98
0
Molecular Surface Area
406.61
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
5
Molecular Polar Surface Area
46.15
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.077
Admet Ext Ppb Applicability#Md
8.55574
Fda Maximum Daily Dose (Fdamdd)
0.0160.035
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6331
Admet Ext Ppb Applicability#Mdpvalue
0.999629
Molecular Fractional Polar Surface Area
0.113
Admet Ext Hepatotoxic Applicability#Md
9.81772
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000666.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.13103
Quantitative Estimate Of Drug Likeness（Qed）
0.728