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Herb: 4Ingredient: 1Target: 13Links: 17
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4623
- Core Entity Id
- 8328
- Source Entity Count
- 1
- Preferred Name
- 3'-methoxyglabridin
- Name En
- Pubchem Id
- 15228663
- Smiles Canonical
- CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)O)OC)O)C
- Molecular Formula
- C21H22O5
- Molecular Weight
- 354.4020
- Inchikey
- SBQBKTSYEKPBJF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H22O5/c1-21(2)9-8-15-17(26-21)7-4-12-10-13(11-25-19(12)15)14-5-6-16(22)20(24-3)18(14)23/h4-9,13,22-23H,10-11H2,1-3H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)O)OC)O)C
- Cas Id
- Ob Score
- 46.1615
- Mol Logp
- 4.0093
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8530
- Polar Surface Area
- 68.1500
- Molecular Volume
- 285.0300
- Alogp
- 3.9820
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Methoxyglabridin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-Methoxyglabridin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-Methoxyglabridin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-methoxyglabridin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-methoxyglabridin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-methoxyglabridin
Role
alias
Source
TCMBank
Preferred
No
Name
4-((3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano(2,3-f)chromen-3-yl)-2-methoxybenzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-((3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano(2,3-f)chromen-3-yl)-2-methoxybenzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(8,8-dimethyl-3,4-dihydro-2H-pyrano(2,3-f)chromen-3-yl)-2-methoxybenzene-1,3-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-2-methoxybenzene-1,3-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-2-methoxybenzene-1,3-diol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY37
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12080018
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12080018
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12080018
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10730635
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10730635
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10730635
Role
alias
Source
itcmdb_public
Preferred
No
Name
欧亚甘草; 甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU YA GAN CAO; GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Typical Licorice* ; Ural Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-((3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano(2,3-f)chromen-3-yl)-2-methoxybenzene-1,3-diol4-(8,8-dimethyl-3,4-dihydro-2H-pyrano(2,3-f)chromen-3-yl)-2-methoxybenzene-1,3-diol4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-2-methoxybenzene-1,3-diolAC1NSY37LMPK12080018SCHEMBL10730635欧亚甘草; 甘草OU YA GAN CAO; GAN CAOTypical Licorice* ; Ural Licorice
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008831
Npass
NPC165464
Tcmid
13934
Tcmsp
MOL004974
Sym Map
SMIT06801SMIT16502
Tcm Id
20945243348055
Pub Chem
152286635319439
Tcmbank
TCMBANKIN023632TCMBANKIN058056
Etcm Ingredient
3'-Methoxyglabridin
Itcmdb Generated
ITX-INGREDIENT-09F933CCDF7AITX-INGREDIENT-1B031B708747
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85428
Jx
1.6297
Jy
1.69888
Bic
0.74552
Cic
0.84615
Phi
4.21514
Sic
0.81998
Log D
3.839
Sc 0
26
Sc 1
29
Sc 2
44
Alog P
3.982
Chi 0
18.4743
Chi 1
12.393
Chi 2
12.0551
In Ch I
InChI=1S/C21H22O5/c1-21(2)9-8-15-17(26-21)7-4-12-10-13(11-25-19(12)15)14-5-6-16(22)20(24-3)18(14)23/h4-9,13,22-23H,10-11H2,1-3H3
Mol Wt
354.402
Pmi X
111.355
Energy
53.42
Sc 3 C
13
Sc 3 P
60
Smiles
CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)O)OC)O)C
Zagreb
146
Chi 3 C
2.67958
Chi 3 P
10.2285
Chi V 0
15.0748
Chi V 1
8.65141
Chi V 2
7.27228
Kappa 1
19.3222
Kappa 2
7.43801
Kappa 3
3.68
Mol Log P
4.009300000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.241
Chi 3 Ch
0
Dipole X
1.28375
Dipole Y
0.66264
Dipole Z
0.01954
Iac Mean
1.37755
In Ch Ikey
SBQBKTSYEKPBJF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.16150946.1615092946.162
Suppress
1
Tcm Name
欧亚甘草; 甘草
Admet Bbb
-0.006
Chi V 3 C
1.41184
Chi V 3 P
4.94304
Es Sum D O
0
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
3
Hbd Count
2
Iac Total
66.1224
Jurs Rasa
0.79899
Jurs Rncg
0.16935
Jurs Rncs
8.02043
Jurs Rpcg
0.17711
Jurs Rpcs
1.28332
Jurs Rpsa
0.201
Jurs Sasa
538.376
Jurs Tasa
430.158
Jurs Tpsa
108.218
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
93.9657
Shadow Xz
58.3391
Shadow Yz
31.3489
Shadow Nu
2.85479
Tcm Name2
OU YA GAN CAO; GAN CAO
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/5394.mol2
Reference
2658
Chi V 3 Ch
0
Dipole Mag
1.44482
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
20.256
Es Sum Ss O
17.182
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3966
Kappa 2 Am
6.2997
Kappa 3 Am
3.01511
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.247
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.387
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.084
Es Sum Dss C
0
Es Sum S Ch3
5.457
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-278.011
Jurs Dpsa 3
56.7773
Jurs Fnsa 1
0.75819
Jurs Fnsa 2
-1.60315
Jurs Fnsa 3
-0.09118
Jurs Fpsa 1
0.2418
Jurs Fpsa 2
0.18419
Jurs Fpsa 3
0.01428
Jurs Pnsa 1
408.193
Jurs Pnsa 2
-863.097
Jurs Pnsa 3
-49.0884
Jurs Ppsa 1
130.183
Jurs Ppsa 3
7.68888
Jurs Wnsa 1
219.761
Jurs Wnsa 2
-464.67
Jurs Wnsa 3
-26.428
Jurs Wpsa 1
70.0872
Jurs Wpsa 3
4.1395
Num Pi Bonds
0
Tcm Name En
Typical Licorice* ; Ural Licorice
Admet Psa 2 D
68.421
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.156
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.028
Es Sum Sss Nh
0
Es Sum Ssss C
-0.327
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.983
Admet Ext Ppb
0.120704
Drug Likeness
0.853
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
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
22
Organic Count
26
Rad Of Gyration
4.00949
Shadow Xyfrac
0.64826
Shadow Xzfrac
0.59404
Shadow Yzfrac
0.61742
Strain Energy
38.6
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
354.147
Molecular Sasa
551.494
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7439
Shadow Ylength
8.65679
Shadow Zlength
5.86518
Admet Bbb Level
2
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)O)OC)O)C
Molecular Savol
484.465
Molecule Weight
354.43
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.6605
Admet Solubility
-4.938
Canonical Smiles
CC1(C=CC2=C(O1)C=CC3=C2OCC(C3)C4=C(C(=C(C=C4)O)OC)O)C
Herb Alias Names
4-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-2-methoxybenzene-1,3-diol4-(8,8-dimethyl-3,4-dihydro-2H-pyrano(2,3-f)chromen-3-yl)-2-methoxybenzene-1,3-diol4-((3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano(2,3-f)chromen-3-yl)-2-methoxybenzene-1,3-diol4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-methoxybenzene-1,3-diolSCHEMBL10730635LMPK12080018
Minimized Energy
14.82
Molecular Weight
354.150
Molecular Volume
285.03
Molecular Weight
354.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6801.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
105.747
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.694
Admet Ext Hepatotoxic
-2.83822
Admet Unknown Alog P98
0
Molecular Surface Area
355.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
68.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.191
Admet Ext Ppb Applicability#Md
14.6716
Fda Maximum Daily Dose (Fdamdd)
0.898
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.5764
Admet Ext Ppb Applicability#Mdpvalue
0.000004
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
11.7131
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000505
Quantitative Estimate Of Drug Likeness（Qed）
0.853