ITCMDBv1
IngredientID 16471

Dehydroglyasperin c

C21H22O5

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Target: 3Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16471
Core Entity Id
21478
Source Entity Count
1
Preferred Name
Dehydroglyasperin c
Name En
Pubchem Id
480775
Smiles Canonical
CC(=CCC1=C(C2=C(C=C1O)OCC(=C2)C3=C(C=C(C=C3)O)O)OC)C
Molecular Formula
C21H22O5
Molecular Weight
354.4020
Inchikey
UACNRZUVCUEUPY-UHFFFAOYSA-N
Inchi
InChI=1S/C21H22O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7-10,22-24H,6,11H2,1-3H3
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OCC(=C2)C3=C(C=C(C=C3)O)O)OC)C
Cas Id
Ob Score
Mol Logp
4.2537
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.7150
Polar Surface Area
79.1500
Molecular Volume
282.6300
Alogp
4.6270

Names

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

Name
Dehydroglyasperin C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehydroglyasperin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dehydroglyasperin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydroglyasperin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydroglyasperin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydroglyasperin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
粗毛甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU MAO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hirsute Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-Benzenediol, 4-(7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-3-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenediol, 4-(7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-3-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Benzenediol, 4-(7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-3-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Benzenediol, 4-(7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-3-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
199331-35-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
199331-35-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
80H8MSZ44I
Role
alias
Source
itcmdb_public
Preferred
No
Name
80H8MSZ44I
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5316205
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5316205
Role
alias
Source
HERB_v2
Preferred
No
Name
DehydroglyasperinC
Role
alias
Source
itcmdb_public
Preferred
No
Name
DehydroglyasperinC
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5614039
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5614039
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-80H8MSZ44I
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-80H8MSZ44I
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

粗毛甘草CU MAO GAN CAOHirsute Licorice1,3-Benzenediol, 4-(7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-3-yl)-1,3-Benzenediol, 4-(7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-3-yl)-199331-35-64-[7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol80H8MSZ44ICHEMBL5316205DehydroglyasperinCSCHEMBL5614039UNII-80H8MSZ44I

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023040
Npass
NPC223954
Tcmid
4923
Sym Map
SMIT23416
Pub Chem
480775
Tcmbank
TCMBANKIN048418
Etcm Ingredient
dehydroglyasperin C
Itcmdb Generated
ITX-INGREDIENT-94900F2B3FB7

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.86929
Jx
2.06404
Jy
2.14475
Bic
0.74842
Cic
0.83114
Phi
5.36291
Sic
0.82317
Log D
3.566
Sc 0
26
Sc 1
28
Sc 2
40
Type
Blood ingredients
Alog P
4.627
Chi 0
18.8446
Chi 1
12.4011
Chi 2
11.4766
In Ch I
InChI=1S/C21H22O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7-10,22-24H,6,11H2,1-3H3
Mol Wt
354.402
Pmi X
196.629
Energy
57.97
Sc 3 C
10
Sc 3 P
53
Zagreb
136
37 Flag
37
Chi 3 C
2.04599
Chi 3 P
9.24609
Chi V 0
15.0365
Chi V 1
8.32275
Chi V 2
6.4646
C Count
21
Kappa 1
20.727
Kappa 2
9
Kappa 3
4.71626
Mol Log P
4.253700000000004
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
101.559
Chi 3 Ch
0
Dipole X
2.89146
Dipole Y
1.65222
Dipole Z
0.00067
Iac Mean
1.37755
In Ch Ikey
UACNRZUVCUEUPY-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
粗毛甘草
Admet Bbb
0.006
Chi V 3 C
0.93705
Chi V 3 P
4.30874
Es Sum D O
0
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
2
Hbd Count
3
Iac Total
66.1224
Jurs Rasa
0.73905
Jurs Rncg
0.16694
Jurs Rncs
8.69325
Jurs Rpcg
0.15132
Jurs Rpcs
1.13303
Jurs Rpsa
0.26094
Jurs Sasa
544.458
Jurs Tasa
402.383
Jurs Tpsa
142.076
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
104.435
Shadow Xz
49.228
Shadow Yz
27.0795
Shadow Nu
5.07103
Tcm Name2
CU MAO GAN CAO
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2007_3d_all/04924.mol2
Reference
2431
Chi V 3 Ch
0
Dipole Mag
3.33023
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
29.98
Es Sum Ss O
11.356
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5093
Kappa 2 Am
7.53328
Kappa 3 Am
3.79971
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.039
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.16
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.902
Es Sum Dss C
1.9
Es Sum S Ch3
5.55
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-290.856
Jurs Dpsa 3
67.661
Jurs Fnsa 1
0.7671
Jurs Fnsa 2
-1.65784
Jurs Fnsa 3
-0.11034
Jurs Fpsa 1
0.23289
Jurs Fpsa 2
0.13935
Jurs Fpsa 3
0.01393
Jurs Pnsa 1
417.657
Jurs Pnsa 2
-902.625
Jurs Pnsa 3
-60.0733
Jurs Ppsa 1
126.801
Jurs Ppsa 3
7.58768
Jurs Wnsa 1
227.397
Jurs Wnsa 2
-491.442
Jurs Wnsa 3
-32.7074
Jurs Wpsa 1
69.038
Jurs Wpsa 3
4.13118
Num Pi Bonds
0
Tcm Name En
Hirsute Licorice
Admet Psa 2 D
80.306
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.777
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
4.627
Admet Ext Ppb
0.527534
Drug Likeness
0.715
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.28317
Shadow Xyfrac
0.61517
Shadow Xzfrac
0.83908
Shadow Yzfrac
0.80888
Strain Energy
42.97
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
354.147
Molecular Sasa
573.621
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2485
Shadow Ylength
9.84229
Shadow Zlength
3.40138
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OCC(=C2)C3=C(C=C(C=C3)O)O)OC)C
Molecular Savol
504.289
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.330093
Admet Solubility
-4.757
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OCC(=C2)C3=C(C=C(C=C3)O)O)OC)C
Herb Alias Names
199331-35-6UNII-80H8MSZ44I80H8MSZ44I4-[7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol1,3-Benzenediol, 4-(7-hydroxy-5-methoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-3-yl)-1,3-Benzenediol, 4-(7-hydroxy-5-methoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-3-yl)-DehydroglyasperinCSCHEMBL5614039CHEMBL5316205
Minimized Energy
15
Molecular Weight
354.150
Molecular Volume
282.63
Molecular Weight
354.4 g/mol
Molecule Formula
C21H22O5
Num Macro Chains
0
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
135.217
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.272
Admet Ext Hepatotoxic
0.753929
Admet Unknown Alog P98
0
Molecular Surface Area
368.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
79.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.235
Admet Ext Ppb Applicability#Md
11.96
Fda Maximum Daily Dose (Fdamdd)
0.908
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.638
Admet Ext Ppb Applicability#Mdpvalue
0.103404
Molecular Fractional Polar Surface Area
0.214
Admet Ext Hepatotoxic Applicability#Md
12.8194
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000709
Admet Ext Hepatotoxic Applicability#Mdpvalue
4e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.714