ITCMDBv1
IngredientID 29590

Phaseolinisoflavan

C20H20O4

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29590
Core Entity Id
36072
Source Entity Count
1
Preferred Name
Phaseolinisoflavan
Name En
Pubchem Id
162412
Smiles Canonical
CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C=C(C=C4)O)OC3)C
Molecular Formula
C20H20O4
Molecular Weight
324.3760
Inchikey
UUJBHSNXZMGYBT-ZDUSSCGKSA-N
Inchi
InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C
Cas Id
40323-57-7
Ob Score
32.0080
Mol Logp
4.0007
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.8320
Polar Surface Area
58.9200
Molecular Volume
263.7600
Alogp
3.9990

Names

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

Name
Phaseolinisoflavan
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phaseollinisoflavan
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phaseolinisoflavan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phaseolinisoflavan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phaseolinisoflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phaseolinisoflavan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phaseollinisoflavan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phaseollinisoflavan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phaseollinisoflavan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phaseollinisoflavan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
phaseollinisoflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甘草;欧亚甘草;白饭豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN CAO;OU YA GAN CAO;BAI FAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ural Licorice;Typical Licorice*;Kidney Bean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Phaseollinisoflavan
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Phaseollinisoflavan
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Phaseollinisoflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3,6'-Bi-2H-1-benzopyran)-5',7-diol, 3,4-dihydro-2',2'-dimethyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
(3,6'-bi-2h-1-benzopyran)-5',7-diol, 3,4-dihydro-2',2'-dimethyl-,(r)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R)-2',2'-dimethyl-3,4-dihydro-2H,2'H-3,6'-bichromene-5',7-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3R)-2',2'-dimethyl-3,4-dihydro-2H,2'H-3,6'-bichromene-5',7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3,4-Dihydro-2',2'-dimethyl-3,6'-bi[2H-1-benzopyran]-5',7-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R)-3,4-Dihydro-2',2'-dimethyl-3,6'-bi[2H-1-benzopyran]-5',7-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
3A9F71823M
Role
alias
Source
itcmdb_public
Preferred
No
Name
3A9F71823M
Role
alias
Source
HERB_v2
Preferred
No
Name
3A9F71823M
Role
alias
Source
SymMap_v2
Preferred
No
Name
3A9F71823M
Role
alias
Source
TCMBank
Preferred
No
Name
40323-57-7
Role
alias
Source
TCMBank
Preferred
No
Name
40323-57-7
Role
alias
Source
HERB_v2
Preferred
No
Name
40323-57-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
40323-57-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(7-hydroxychroman-3-yl)-2,2-dimethyl-2H-chromen-5-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
6-(7-hydroxychroman-3-yl)-2,2-dimethyl-2H-chromen-5-ol
Role
alias
Source
TCMBank
Preferred
No
Name
6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
Role
alias
Source
TCMBank
Preferred
No
Name
6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(3R)-7-hydroxy-3-chromanyl]-2,2-dimethyl-5-chromenol
Role
alias
Source
TCMBank
Preferred
No
Name
6-[(3R)-7-hydroxychroman-3-yl]-2,2-dimethyl-chromen-5-ol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4R8F
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L4R8F
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7BE7
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q7BE7
Role
alias
Source
TCMBank
Preferred
No
Name
C10515
Role
alias
Source
TCMBank
Preferred
No
Name
C10515
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:109
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:109
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:109
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:109
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465812
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL465812
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID60193326
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60193326
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60193326
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID60193326
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12080014
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12080014
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phaseolinisoflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
Phaseolinisoflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phaseollinisoflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3A9F71823M
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3A9F71823M
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3A9F71823M
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3A9F71823M
Role
alias
Source
SymMap_v2
Preferred
No
Name
phaseolinisoflavan
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Phaseollinisoflavan甘草;欧亚甘草;白饭豆GAN CAO;OU YA GAN CAO;BAI FAN DOUUral Licorice;Typical Licorice*;Kidney Bean(-)-Phaseollinisoflavan(3,6'-Bi-2H-1-benzopyran)-5',7-diol, 3,4-dihydro-2',2'-dimethyl-, (R)-(3,6'-bi-2h-1-benzopyran)-5',7-diol, 3,4-dihydro-2',2'-dimethyl-,(r)-(3R)-2',2'-dimethyl-3,4-dihydro-2H,2'H-3,6'-bichromene-5',7-diol(3R)-3,4-Dihydro-2',2'-dimethyl-3,6'-bi[2H-1-benzopyran]-5',7-diol3A9F71823M40323-57-76-(7-hydroxychroman-3-yl)-2,2-dimethyl-2H-chromen-5-ol6-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol6-[(3R)-7-hydroxy-3-chromanyl]-2,2-dimethyl-5-chromenol6-[(3R)-7-hydroxychroman-3-yl]-2,2-dimethyl-chromen-5-olAC1L4R8FAC1Q7BE7C10515CHEBI:109CHEMBL465812DTXSID60193326LMPK12080014UNII-3A9F71823M

Cross References

Trusted external identifiers retained for this final record.

Cas
40323-57-7
Herb
HBIN039411HBIN039416
Npass
NPC293203NPC328478
Tcmid
17035
Tcmsp
MOL004833
Sym Map
SMIT06682SMIT17155
Tcm Id
183223524
Pub Chem
1624124484952
Tcmbank
TCMBANKIN009693TCMBANKIN015638TCMBANKIN053106
Etcm Ingredient
Phaseollinisoflavan
Itcmdb Generated
ITX-INGREDIENT-4E7C35B52088ITX-INGREDIENT-B7DDF2DE5982

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.63684
Jx
1.63489
Jy
1.69117
Bic
0.71486
Cic
0.94812
Phi
3.5833
Sic
0.79321
Log D
3.973
Sc 0
24
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
3.999
Chi 0
16.897
Chi 1
11.4275
Chi 2
11.4428
In Ch I
InChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1
Mol Wt
324.3760000000001
Pmi X
74.7821
Cas Id
40323-57-7
Energy
46.22
Sc 3 C
12
Sc 3 P
54
Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C=C(C=C4)O)OC3)Cc1(O[H])c([H])c(OC([H])([H])[C@]([H])(c2c(O[H])c(C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])O3)c3c([H])c2[H])C4([H])[H])c4c([H])c1[H]
Zagreb
136
Chi 3 C
2.62706
Chi 3 P
9.31749
Chi V 0
13.7439
Chi V 1
8.11638
Chi V 2
6.95812
Kappa 1
17.4156
Kappa 2
6.62224
Kappa 3
3.48559
Mol Log P
4.000700000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.778
Chi 3 Ch
0
Dipole X
-3.77488
Dipole Y
0.06758
Dipole Z
-0.17462
Iac Mean
1.34858
In Ch Ikey
UUJBHSNXZMGYBT-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
32.00832.0081077232.008108
Suppress
0
Tcm Name
甘草;欧亚甘草;白饭豆
Admet Bbb
0.141
Chi V 3 C
1.37869
Chi V 3 P
4.62956
Es Sum D O
0
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
2
Hbd Count
2
Iac Total
59.3379
Jurs Rasa
0.78005
Jurs Rncg
0.20237
Jurs Rncs
10.5817
Jurs Rpcg
0.16758
Jurs Rpcs
0
Jurs Rpsa
0.21994
Jurs Sasa
504.691
Jurs Tasa
393.688
Jurs Tpsa
111.003
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
85.5372
Shadow Xz
59.3901
Shadow Yz
26.8078
Shadow Nu
2.94133
Tcm Name2
GAN CAO;OU YA GAN CAO;BAI FAN DOU
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/6757.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
3.77951
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
20.27
Es Sum Ss O
11.689
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.542
Kappa 2 Am
5.53332
Kappa 3 Am
2.81707
Num Hdonors
2
Num Chains
5
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
9.009
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.501
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.876
Es Sum Dss C
0
Es Sum S Ch3
3.969
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-377.165
Jurs Dpsa 3
54.4558
Jurs Fnsa 1
0.87365
Jurs Fnsa 2
-1.55755
Jurs Fnsa 3
-0.1004
Jurs Fpsa 1
0.12634
Jurs Fpsa 2
0.06609
Jurs Fpsa 3
0.0075
Jurs Pnsa 1
440.928
Jurs Pnsa 2
-786.078
Jurs Pnsa 3
-50.6698
Jurs Ppsa 1
63.7629
Jurs Ppsa 3
3.78597
Jurs Wnsa 1
222.533
Jurs Wnsa 2
-396.726
Jurs Wnsa 3
-25.5726
Jurs Wpsa 1
32.1806
Jurs Wpsa 3
1.91074
Num Pi Bonds
0
Tcm Name En
Ural Licorice;Typical Licorice*;Kidney Bean
Admet Psa 2 D
59.491
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.233
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.065
Es Sum Sss Nh
0
Es Sum Ssss C
-0.366
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.999
Admet Ext Ppb
0.920776
Drug Likeness
0.832
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
0
Es Count S Ch3
2
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
22
Organic Count
24
Rad Of Gyration
4.05304
Shadow Xyfrac
0.68313
Shadow Xzfrac
0.58927
Shadow Yzfrac
0.62972
Strain Energy
34.34
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
324.136
Molecular Sasa
515.308
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2175
Shadow Ylength
7.27243
Shadow Zlength
5.85365
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C
Molecular Savol
453.646
Molecule Weight
324.4
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.235
Admet Solubility
-4.815
Canonical Smiles
CC1(C=CC2=C(O1)C=CC(=C2O)C3CC4=C(C=C(C=C4)O)OC3)C
Herb Alias Names
Phaseollinisoflavan(-)-Phaseollinisoflavan40323-57-7Phaseollin (isoflavan)UNII-3A9F71823M3A9F71823MCHEBI:109DTXSID601933266-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylchromen-5-ol
Minimized Energy
11.88
Molecular Weight
324.140
Molecular Volume
263.76
Molecular Weight
324.37324.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.641
Admet Ext Hepatotoxic
-2.45157
Admet Unknown Alog P98
0
Molecular Surface Area
319.73
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
4
Molecular Polar Surface Area
58.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.193
Admet Ext Ppb Applicability#Md
13.6335
Fda Maximum Daily Dose (Fdamdd)
0.917
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7863
Admet Ext Ppb Applicability#Mdpvalue
0.000511
Molecular Fractional Polar Surface Area
0.184
Admet Ext Hepatotoxic Applicability#Md
10.7653
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000045
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012728
Quantitative Estimate Of Drug Likeness（Qed）
0.832