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Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29589
- Core Entity Id
- 36071
- Source Entity Count
- 1
- Preferred Name
- Phaseolin
- Name En
- Pubchem Id
- 91572
- Smiles Canonical
- CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C
- Molecular Formula
- C20H18O4
- Molecular Weight
- 322.3600
- Inchikey
- LWTDZKXXJRRKDG-KXBFYZLASA-N
- Inchi
- InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C
- Cas Id
- 22090-93-3
- Ob Score
- 78.2006
- Mol Logp
- 4.1861
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7900
- Polar Surface Area
- 47.9200
- Molecular Volume
- 250.0400
- Alogp
- 3.4860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phaseolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phaseolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phaseolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phaseolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phaseolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
phaseollin
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(-)-Phaseollin
Role
alias
Source
itcmdb_public
Preferred
No
Name
13401-40-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
13401-40-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8OHL7771FZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
8OHL7771FZ
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448350
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL448350
Role
alias
Source
itcmdb_public
Preferred
No
Name
I7OEP19ZWL
Role
alias
Source
itcmdb_public
Preferred
No
Name
I7OEP19ZWL
Role
alias
Source
HERB_v2
Preferred
No
Name
Phaseollin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-I7OEP19ZWL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-I7OEP19ZWL
Role
alias
Source
itcmdb_public
Preferred
No
Name
豇豆; 极宽刺桐; 白饭豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG DOU; JI KUAN CI TONG; BAI FAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cow-pea; Extreme-wide Coralbean*; Kidney Bean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
phaseollin(-)-Phaseollin13401-40-68OHL7771FZCHEMBL448350I7OEP19ZWLUNII-I7OEP19ZWL豇豆; 极宽刺桐; 白饭豆JIANG DOU; JI KUAN CI TONG; BAI FAN DOUCow-pea; Extreme-wide Coralbean*; Kidney Bean
Cross References
Trusted external identifiers retained for this final record.
Cas
22090-93-3
Herb
HBIN039410
Npass
NPC225696
Tcmid
1703438466
Tcmsp
MOL000456
Sym Map
SMIT03056
Tcm Id
183323523
Pub Chem
91572
Tcmbank
TCMBANKIN059491TCMBANKIN054878
Etcm Ingredient
Phaseolin
Itcmdb Generated
ITX-INGREDIENT-EB14FB29F717ITX-INGREDIENT-577FD787989B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72017
Jx
1.56198
Jy
1.6256
Bic
0.72528
Cic
0.86478
Phi
2.85696
Sic
0.81138
Log D
3.48
Sc 0
24
Sc 1
28
Sc 2
44
Type
Other ingredients
Alog P
3.486
Chi 0
16.4743
Chi 1
11.5168
Chi 2
11.7189
In Ch I
InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
Mol Wt
322.36
Pmi X
98.5195
Cas Id
22090-93-3
Energy
74.09
Sc 3 C
13
Sc 3 P
62
Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C
Zagreb
144
Chi 3 C
2.64561
Chi 3 P
9.91376
Chi V 0
13.5752
Chi V 1
8.19281
Chi V 2
7.11264
Kappa 1
16.1939
Kappa 2
5.75
Kappa 3
2.64412
Mol Log P
4.186100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.703
Chi 3 Ch
0
Dipole X
-1.27346
Dipole Y
-3.02403
Dipole Z
-1.14842
Iac Mean
1.35666
In Ch Ikey
LWTDZKXXJRRKDG-KXBFYZLASA-N
Is Chiral
0
Ob Score
78.2005846578.20058578.201
Suppress
0
Tcm Name
豇豆; 极宽刺桐; 白饭豆
Admet Bbb
0.17
Chi V 3 C
1.39664
Chi V 3 P
4.94272
Es Sum D O
0
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
3
Hbd Count
1
Iac Total
56.9801
Jurs Rasa
0.8058
Jurs Rncg
0.20973
Jurs Rncs
11.0114
Jurs Rpcg
0.14977
Jurs Rpcs
1.55549
Jurs Rpsa
0.19419
Jurs Sasa
495.46
Jurs Tasa
399.243
Jurs Tpsa
96.2172
Num Atoms
24
Num Bonds
28
Num Rings
5
Shadow Xy
78.3862
Shadow Xz
66.1378
Shadow Yz
32.0668
Shadow Nu
2.82114
Tcm Name2
phaseollin
V Adj Equ
265.034
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/6756.mol2
Reference
658, 5247
Chi V 3 Ch
0
Dipole Mag
3.47638
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
9.662
Es Sum Ss O
18.265
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3704
Kappa 2 Am
4.77143
Kappa 3 Am
2.11615
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.325
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.789
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.149
Es Sum Dss C
0
Es Sum S Ch3
4.077
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-329.773
Jurs Dpsa 3
50.4999
Jurs Fnsa 1
0.83279
Jurs Fnsa 2
-1.4326
Jurs Fnsa 3
-0.09098
Jurs Fpsa 1
0.1672
Jurs Fpsa 2
0.11264
Jurs Fpsa 3
0.01094
Jurs Pnsa 1
412.617
Jurs Pnsa 2
-709.795
Jurs Pnsa 3
-45.0755
Jurs Ppsa 1
82.8435
Jurs Ppsa 3
5.42445
Jurs Wnsa 1
204.435
Jurs Wnsa 2
-351.675
Jurs Wnsa 3
-22.3331
Jurs Wpsa 1
41.0456
Jurs Wpsa 3
2.68759
Num Pi Bonds
0
Tcm Name En
Cow-pea; Extreme-wide Coralbean*; Kidney Bean
Admet Psa 2 D
47.605
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.544
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.073
Es Sum Sss Nh
0
Es Sum Ssss C
-0.306
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.486
Admet Ext Ppb
0.27601
Drug Likeness
0.79
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
18
Num Ring Bonds
25
Organic Count
24
Rad Of Gyration
3.69737
Shadow Xyfrac
0.63817
Shadow Xzfrac
0.71775
Shadow Yzfrac
0.73651
Strain Energy
43.66
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
322.121
Molecular Sasa
493.279
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1232
Shadow Ylength
7.61813
Shadow Zlength
5.7151
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C
Molecular Savol
435.602
Molecule Weight
322.38
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.03614
Admet Solubility
-5.154
Canonical Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C
Herb Alias Names
Phaseollin13401-40-6(-)-Phaseollin(+/-)-PhaseollinI7OEP19ZWLPhaseollin, (+/-)UNII-I7OEP19ZWL8OHL7771FZCHEMBL448350
Minimized Energy
30.43
Molecular Weight
322.120
Molecular Volume
250.04
Molecular Weight
322.35 g/mol
Num Macro Chains
0
Molecular Formula
C20H18O4
Molecular Formula
C20H18O4
Molecular Formula
C20H18O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
70.245
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.536
Admet Ext Hepatotoxic
-2.40049
Admet Unknown Alog P98
0
Molecular Surface Area
300.41
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
47.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.142
Admet Ext Ppb Applicability#Md
13.5391
Fda Maximum Daily Dose (Fdamdd)
0.881
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9586
Admet Ext Ppb Applicability#Mdpvalue
0.000752
Molecular Fractional Polar Surface Area
0.159
Admet Ext Hepatotoxic Applicability#Md
11.0928
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000029
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004594
Quantitative Estimate Of Drug Likeness（Qed）
0.790