Relationship Network
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Herb: 2Ingredient: 1Reference: 2Target: 10Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30948
- Core Entity Id
- 37582
- Source Entity Count
- 1
- Preferred Name
- Psoralidin
- Name En
- Pubchem Id
- 5281806
- Smiles Canonical
- CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C
- Molecular Formula
- C20H16O5
- Molecular Weight
- 336.3430
- Inchikey
- YABIJLLNNFURIJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C
- Cas Id
- 18642-23-4
- Ob Score
- Mol Logp
- 4.6123
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4120
- Polar Surface Area
- 79.9000
- Molecular Volume
- 253.4700
- Alogp
- 4.9170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psoralidin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Psoralidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Psoralidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Psoralidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Psoralidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Psoralidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
BU GU ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Malaytea Scurfpea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
18642-23-4
Role
alias
Source
HERB_v2
Preferred
No
Name
18642-23-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro(3,2-c)(1)benzopyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro(3,2-c)(1)benzopyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-benzofuro[3,2-c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-benzofuro[3,2-c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,9-Dihydroxy-2-prenylcoumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-Dihydroxy-2-prenylcoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8616
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8616
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20171903
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20171903
Role
alias
Source
HERB_v2
Preferred
No
Name
G16ZUQ069L
Role
alias
Source
itcmdb_public
Preferred
No
Name
G16ZUQ069L
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G16ZUQ069L
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G16ZUQ069L
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BU GU ZHIMalaytea Scurfpea18642-23-43,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro(3,2-c)(1)benzopyran-6-one3,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-benzofuro[3,2-c]chromen-6-one3,9-Dihydroxy-2-prenylcoumestan3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-oneCHEBI:8616DTXSID20171903G16ZUQ069LUNII-G16ZUQ069L
Cross References
Trusted external identifiers retained for this final record.
Cas
18642-23-4
Hit
C0757
Herb
HBIN041131
Npass
NPC242755
Tcmid
18074
Sym Map
SMIT26328
Tcm Id
148620602
Pub Chem
5281806
Tcmbank
TCMBANKIN036884
Etcm Ingredient
Psoralidin
Itcmdb Generated
ITX-INGREDIENT-24527AFABEEF
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00385
Jx
1.88368
Jy
1.96118
Bic
0.76294
Cic
0.63999
Phi
3.57649
Sic
0.86218
Log D
4.904
Sc 0
25
Sc 1
28
Sc 2
42
Type
Blood ingredients
Alog P
4.917
Chi 0
17.7148
Chi 1
11.9355
Chi 2
11.6359
In Ch I
InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
Mol Wt
336.343
Pmi X
223.124
Cas Id
18642-23-4
Energy
58.13
Sc 3 C
11
Sc 3 P
58
Zagreb
140
37 Flag
37
Chi 3 C
2.18768
Chi 3 P
9.52314
Chi V 0
13.7904
Chi V 1
7.91104
Chi V 2
6.33884
C Count
20
Kappa 1
18.3673
Kappa 2
7.19727
Kappa 3
3.45303
Mol Log P
4.612300000000004
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
92.79
Chi 3 Ch
0
Dipole X
-0.19715
Dipole Y
-7.04626
Dipole Z
0.00013
Iac Mean
1.40515
In Ch Ikey
YABIJLLNNFURIJ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Chi V 3 C
0.9472
Chi V 3 P
4.23608
Es Sum D O
12.383
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
3
Hbd Count
2
Iac Total
57.6114
Jurs Rasa
0.65094
Jurs Rncg
0.18438
Jurs Rncs
9.64083
Jurs Rpcg
0.33559
Jurs Rpcs
3.08005
Jurs Rpsa
0.34905
Jurs Sasa
529.1
Jurs Tasa
344.416
Jurs Tpsa
184.683
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
95.5799
Shadow Xz
43.9261
Shadow Yz
29.3015
Shadow Nu
4.54572
Tcm Name2
BU GU ZHI
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2007_3d_all/18088.mol2
Reference
263011611167
Chi V 3 Ch
0
Dipole Mag
7.04901
Es Sum Aa N
0
Es Sum Aa O
5.83
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
19.844
Es Sum Ss O
5.379
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7777
Kappa 2 Am
5.66699
Kappa 3 Am
2.58554
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.804
Es Sum Aa Nh
0
Es Sum Aaa C
0.996
Es Sum Aas C
2.446
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.007
Es Sum Dss C
0.603
Es Sum S Ch3
3.974
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-350.853
Jurs Dpsa 3
73.5156
Jurs Fnsa 1
0.83155
Jurs Fnsa 2
-1.62732
Jurs Fnsa 3
-0.1263
Jurs Fpsa 1
0.16844
Jurs Fpsa 2
0.15118
Jurs Fpsa 3
0.01265
Jurs Pnsa 1
439.977
Jurs Pnsa 2
-861.011
Jurs Pnsa 3
-66.8213
Jurs Ppsa 1
89.1232
Jurs Ppsa 3
6.69429
Jurs Wnsa 1
232.792
Jurs Wnsa 2
-455.561
Jurs Wnsa 3
-35.3552
Jurs Wpsa 1
47.155
Jurs Wpsa 3
3.54194
Num Pi Bonds
0
Tcm Name En
Malaytea Scurfpea
Admet Psa 2 D
80.416
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.561
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
2
Admet Alog P98
4.917
Admet Ext Ppb
2.07611
Drug Likeness
0.412
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
20
Organic Count
25
Rad Of Gyration
3.8309
Shadow Xyfrac
0.58369
Shadow Xzfrac
0.83475
Shadow Yzfrac
0.81341
Strain Energy
36.35
Es Count Ss Ch2
1
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
336.1
Molecular Sasa
521.536
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4662
Shadow Ylength
10.5876
Shadow Zlength
3.40235
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C
Molecular Savol
464.297
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.93474
Admet Solubility
-5.882
Canonical Smiles
CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C
Herb Alias Names
18642-23-43,9-Dihydroxy-2-prenylcoumestanUNII-G16ZUQ069LG16ZUQ069L3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro(3,2-c)(1)benzopyran-6-oneCHEBI:8616DTXSID201719033,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-benzofuro[3,2-c]chromen-6-one
Minimized Energy
21.78
Molecular Weight
336.100
Molecular Volume
253.47
Molecular Weight
336.338
Molecule Formula
C20H16O5
Num Macro Chains
0
Molecular Formula
C20H16O5
Molecular Formula
C20H16O5
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
137.263
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.803
Admet Ext Hepatotoxic
6.55425
Admet Unknown Alog P98
0
Molecular Surface Area
324.02
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
79.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.263
Admet Ext Ppb Applicability#Md
13.1507
Fda Maximum Daily Dose (Fdamdd)
0.940
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.6034
Admet Ext Ppb Applicability#Mdpvalue
0.003308
Molecular Fractional Polar Surface Area
0.246
Admet Ext Hepatotoxic Applicability#Md
14.2974
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.412