ITCMDBv1
IngredientID 4521

3-hydroxyglabrol

C25H28O5

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Herb: 5Ingredient: 1Target: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4521
Core Entity Id
8215
Source Entity Count
1
Preferred Name
3-hydroxyglabrol
Name En
Pubchem Id
480854
Smiles Canonical
CC(=CCC1=C(C=CC(=C1)C2C(C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C
Molecular Formula
C25H28O5
Molecular Weight
408.4940
Inchikey
LAQLCZKPJGMFRM-BJKOFHAPSA-N
Inchi
InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3/t23-,24+/m0/s1
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C
Cas Id
74148-41-7
Ob Score
4.7260
Mol Logp
4.7925
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.6190
Polar Surface Area
86.9900
Molecular Volume
340.5900
Alogp
5.6760

Names

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

Name
3-Hydroxyglabrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Hydroxyglabrol (I)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-Hydroxyglabrol (I)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-hydroxy-glabrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-hydroxy-glabrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxyglabrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-hydroxyglabrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hydroxyglabrol(i)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hydroxyglabrol(i)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
光果甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GUANG GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ural Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,7-Dihydroxy-2-[4-hydroxy-3-((E)-3-methyl-but-2-enyl)-phenyl]-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxyglabrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-glabrol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxyglabrol
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxyglabrol(i)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-8-(3-methyl-2-buten-1-yl)-, (2R,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-8-(3-methyl-2-buten-1-yl)-, (2R,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
74148-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
74148-41-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSWIP
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-096008
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:191827
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191827
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701316697
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701316697
Role
alias
Source
itcmdb_public
Preferred
No
Name
FTR3GY7U1I
Role
alias
Source
HERB_v2
Preferred
No
Name
FTR3GY7U1I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27278192
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27278192
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-FTR3GY7U1I
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-FTR3GY7U1I
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-Hydroxyglabrol (I)3-hydroxy-glabrol3-hydroxyglabrol(i)光果甘草甘草GAN CAOGUANG GUO GAN CAOLicoriceUral Licorice(2R,3R)-3,7-Dihydroxy-2-[4-hydroxy-3-((E)-3-methyl-but-2-enyl)-phenyl]-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one(2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one(2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-4-chromanone(2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chroman-4-one(3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-8-(3-methyl-2-buten-1-yl)-, (2R,3R)-74148-41-7AC1NSWIPAIDS-096008CHEBI:191827DTXSID701316697FTR3GY7U1IQ27278192UNII-FTR3GY7U1I

Cross References

Trusted external identifiers retained for this final record.

Cas
74148-41-7
Herb
HBIN008713HBIN008714
Npass
NPC243171NPC97129
Tcmid
1014831194
Tcmsp
MOL004803
Sym Map
SMIT06655SMIT15844
Pub Chem
480854
Tcmbank
TCMBANKIN005749TCMBANKIN027058TCMBANKIN037250TCMBANKIN058784
Etcm Ingredient
3-Hydroxyglabrol3-Hydroxyglabrol (I)3-hydroxy-glabrol
Itcmdb Generated
ITX-INGREDIENT-10E2EE044121ITX-INGREDIENT-598FB97FD787ITX-INGREDIENT-A085FB9233EEITX-INGREDIENT-C5C17ECBD1A9ITX-INGREDIENT-E0352B22B16BITX-INGREDIENT-E29982FD065E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.647743.69806
Jx
1.92711.98904
Jy
1.990492.05457
Bic
0.680850.69025
Cic
1.208821.25914
Phi
6.68234
Sic
0.743390.75364
Log D
5.6755.676
Sc 0
30
Sc 1
32
Sc 2
46
Alog P
5.676
Chi 0
21.9993
Chi 1
14.167614.1844
Chi 2
13.416913.5034
In Ch I
InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3/t23-,24+/m0/s1
Mol Wt
408.4940000000001
Pmi X
314.24450.626
Cas Id
74148-41-7
Energy
38.8839.02
Sc 3 C
12
Sc 3 P
5960
Smiles
CC(=CCC1=C(C=CC(=C1)C2C(C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)Cc1(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@@]([H])(c2c([H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])C3=O)c3c([H])c1[H]c1(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c2[H])[C@]([H])(O[H])C3=O)c3c1[H]
Zagreb
156
37 Flag
37
Chi 3 C
2.550462.61163
Chi 3 P
10.652810.7112
Chi V 0
17.7685
Chi V 1
10.003710.0097
Chi V 2
8.146818.18396
C Count
25
Kappa 1
24.6387
Kappa 2
10.7448
Kappa 3
5.886.08101
Mol Log P
4.792500000000005
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
118.559
Chi 3 Ch
0
Dipole X
1.318643.89139
Dipole Y
6.157546.20291
Dipole Z
-0.04618-0.11809
Iac Mean
1.33536
In Ch Ikey
LAQLCZKPJGMFRM-BJKOFHAPSA-N
Is Chiral
0
Ob Score
4.7264.7262754.726275135
Suppress
1
Tcm Name
光果甘草甘草
Chi V 3 C
1.317821.33939
Chi V 3 P
5.148165.17818
Es Sum D O
12.78412.882
Es Sum T N
0
E Adj Equ
446.411
E Adj Mag
600.168
Hba Count
2
Hbd Count
3
Iac Total
77.4509
Jurs Rasa
0.739260.76885
Jurs Rncg
0.153960.15516
Jurs Rncs
3.992174.95437
Jurs Rpcg
0.251880.25933
Jurs Rpcs
1.503261.64257
Jurs Rpsa
0.231140.26073
Jurs Sasa
646.181659.96
Jurs Tasa
487.883496.819
Jurs Tpsa
149.362172.077
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
121.213121.498
Shadow Xz
49.77456.5727
Shadow Yz
33.989939.3027
Shadow Nu
3.987534.46116
Tcm Name2
GAN CAOGUANG GUO GAN CAOGlycyrrhiza glabra
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza glabra/structure/3-hydroxy-glabrol.mol2/TCM_database/2003_3d_all/4061.mol2/TCM_database/2007_3d_all/10149.mol2
Reference
22, 661, 2431
Chi V 3 Ch
0
Dipole Mag
6.342627.28425
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
31.05731.224
Es Sum Ss O
6.0236.108
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.1228
Kappa 2 Am
9.06171
Kappa 3 Am
4.790034.9613
Num Hdonors
3
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.8817.979
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.5442.607
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.9383.975
Es Sum Dss C
1.7461.753
Es Sum S Ch3
7.8617.901
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-526.867-555.62
Jurs Dpsa 3
76.435983.8527
Jurs Fnsa 1
0.907670.92095
Jurs Fnsa 2
-2.25069-2.2659
Jurs Fnsa 3
-0.10869-0.11824
Jurs Fpsa 1
0.079040.09232
Jurs Fpsa 2
0.059910.07201
Jurs Fpsa 3
0.008820.0096
Jurs Pnsa 1
586.524607.79
Jurs Pnsa 2
-1454.35-1495.4
Jurs Pnsa 3
-70.2307-78.0283
Jurs Ppsa 1
52.169759.657
Jurs Ppsa 3
5.824426.20522
Jurs Wnsa 1
379.001401.117
Jurs Wnsa 2
-939.772-986.903
Jurs Wnsa 3
-45.3818-51.4956
Jurs Wpsa 1
34.429938.5492
Jurs Wpsa 3
3.843884.0097
Num Pi Bonds
0
Tcm Name En
LicoriceRadix GlycyrrhizaeUral Licorice
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
88.677
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.9411.049
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.294-2.304
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
5.676
Admet Ext Ppb
1.804562.21389
Drug Likeness
0.619
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
2
Es Count Dss C
3
Es Count S Ch3
4
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
30
Rad Of Gyration
3.745213.87399
Shadow Xyfrac
0.596850.60136
Shadow Xzfrac
0.757240.77559
Shadow Yzfrac
0.744890.77752
Strain Energy
34.9135.7
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
408.194
Molecular Sasa
642.544
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.996918.2561
Shadow Ylength
11.150412.6001
Shadow Zlength
4.011724.09223
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C
Molecular Savol
562.591
Molecule Weight
408.53
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.1336590.501387
Admet Solubility
-5.538-5.579
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C2C(C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C
Herb Alias Names
UNII-FTR3GY7U1IFTR3GY7U1I74148-41-74H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-8-(3-methyl-2-buten-1-yl)-, (2R,3R)-3-hydroxy-glabrolCHEBI:191827DTXSID701316697(2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneQ27278192
Minimized Energy
3.184.11
Molecular Weight
408.190
Molecular Volume
340.59
Molecular Weight
408.487408.49
Molecule Formula
C25H28O5
Num Macro Chains
0
Molecular Formula
C25H28O5
Molecular Formula
C25H28O5
Molecular Formula
C25H28O5
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6655.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.724-5.822
Admet Ext Hepatotoxic
-1.94922-2.3648
Admet Unknown Alog P98
0
Molecular Surface Area
432.6432.64
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
01
Molecular Fractional Polar Sasa
0.242
Admet Ext Ppb Applicability#Md
12.594212.8801
Fda Maximum Daily Dose (Fdamdd)
0.0560.222
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.05114.8818
Admet Ext Ppb Applicability#Mdpvalue
0.0083810.020391
Molecular Fractional Polar Surface Area
0.201
Admet Ext Hepatotoxic Applicability#Md
12.185613.5236
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000273e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
07.5e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.619