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Herb: 6Ingredient: 1Target: 15Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19635
- Core Entity Id
- 25008
- Source Entity Count
- 1
- Preferred Name
- Galgravin
- Name En
- Pubchem Id
- 101749
- Smiles Canonical
- COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC
- Molecular Formula
- C22H28O5
- Molecular Weight
- 372.4610
- Inchikey
- JLJAVUZBHSLLJL-DQEHQXCCSA-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+
- 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
- 528-63-2
- Ob Score
- 57.1189
- 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
- 319.3300
- Alogp
- 4.3080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(±)-Galgravin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Galgravin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Galgravin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Galgravin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
galgravin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
辛夷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Flos Magnoliae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furan
Role
alias
Source
HERB_v2
Preferred
No
Name
528-63-2
Role
alias
Source
HERB_v2
Preferred
No
Name
528-63-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132648
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132648
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL418309
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL418309
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901318613
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901318613
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4808653
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4808653
Role
alias
Source
itcmdb_public
Preferred
No
Name
rel-(2R,3R,4S,5S)-2,5-Bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
rel-(2R,3R,4S,5S)-2,5-Bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(±)-Galgravin辛夷Flos Magnoliae(2R,3R,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane(2S,3S,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane2,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furan528-63-2CHEBI:132648CHEMBL418309DTXSID901318613SCHEMBL4808653rel-(2R,3R,4S,5S)-2,5-Bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
528-63-2
Herb
HBIN027024
Npass
NPC126935
Tcmid
64098092
Tcmsp
MOL000313
Sym Map
SMIT02937SMIT15178SMIT15441
Pub Chem
101749
Tcmbank
TCMBANKIN038608
Etcm Ingredient
(±)-Galgravin
Itcmdb Generated
ITX-INGREDIENT-CD87772F7065ITX-INGREDIENT-D2DD03C98C7D
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+
Mol Wt
372.4610000000001
Pmi X
152.298
Cas Id
528-63-2
Energy
67.52
Sc 3 C
10
Sc 3 P
58
Smiles
[C@@]1([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])O[C@]1([H])c3c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[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
v1,v2
Alog P Mr
103.914
Chi 3 Ch
0
Dipole X
0.36299
Dipole Y
0.41898
Dipole Z
-0.6163
Iac Mean
1.33912
In Ch Ikey
JLJAVUZBHSLLJL-DQEHQXCCSA-N
Is Chiral
0
Ob Score
57.1189216857.119
Suppress
0
Tcm Name
辛夷
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
0.86373
Jurs Rncg
0.17135
Jurs Rncs
2.05629
Jurs Rpcg
0.13797
Jurs Rpcs
1.03304
Jurs Rpsa
0.13626
Jurs Sasa
589.738
Jurs Tasa
509.379
Jurs Tpsa
80.3596
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
108.173
Shadow Xz
58.339
Shadow Yz
32.1259
Shadow Nu
3.58475
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/galgravin.mol2
Chi V 3 Ch
0
Dipole Mag
0.82893
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
-30.3637
Jurs Dpsa 3
52.1451
Jurs Fnsa 1
0.52574
Jurs Fnsa 2
-1.11976
Jurs Fnsa 3
-0.06433
Jurs Fpsa 1
0.47425
Jurs Fpsa 2
0.3614
Jurs Fpsa 3
0.02409
Jurs Pnsa 1
310.051
Jurs Pnsa 2
-660.365
Jurs Pnsa 3
-37.9354
Jurs Ppsa 1
279.687
Jurs Ppsa 3
14.2097
Jurs Wnsa 1
182.849
Jurs Wnsa 2
-389.442
Jurs Wnsa 3
-22.372
Jurs Wpsa 1
164.942
Jurs Wpsa 3
8.37998
Num Pi Bonds
0
Tcm Name En
Flos Magnoliae
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
3.85059
Shadow Xyfrac
0.65551
Shadow Xzfrac
0.66966
Shadow Yzfrac
0.69787
Strain Energy
45.78
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
17.6718
Shadow Ylength
9.33807
Shadow Zlength
4.92971
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)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
528-63-2CHEMBL418309(2S,3S,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolanerel-(2R,3R,4S,5S)-2,5-Bis(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran(2R,3R,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane2,5-Bis-(3,4-dimethoxy-phenyl)-3,4-dimethyl-tetrahydro-furanSCHEMBL4808653CHEBI:132648DTXSID901318613
Minimized Energy
21.74
Molecular Weight
372.190
Molecular Volume
319.33
Molecular Weight
372.455
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
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)
0.023
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
6.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.13103
Quantitative Estimate Of Drug Likeness（Qed）
0.728