Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Reference: 4Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15276
- Core Entity Id
- 20145
- Source Entity Count
- 1
- Preferred Name
- Corylifolinin
- Name En
- Pubchem Id
- 5281255
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- DUWPGRAKHMEPCM-IZZDOVSWSA-N
- Inchi
- InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
- Cas Id
- 20784-50-3
- Ob Score
- 1.0410
- Mol Logp
- 4.2082
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4370
- Polar Surface Area
- 77.7600
- Molecular Volume
- 258.2700
- Alogp
- 4.8320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Corylifolinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Corylifolinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Corylifolinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corylifolinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corylifolinin
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
2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
20784-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
20784-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyisocordoin
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyisocordoin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28106
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28106
Role
alias
Source
HERB_v2
Preferred
No
Name
Corylifolinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corylifolinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobacachalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobacachalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isobavachalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobavachalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZWO2SC993A
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-ZWO2SC993A
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZWO2SC993A
Role
alias
Source
HERB_v2
Preferred
No
Name
ZWO2SC993A
Role
alias
Source
itcmdb_public
Preferred
No
Name
isobavachalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
补骨脂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Psoralea corylifolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-[2,4-Dihydroxy-3-(3-methyl-but-2-enyl)-phenyl]-3-(4-hydroxy-phenyl)-propenone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2',4',4-trihydroxy-3'-prenylchalcone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-one, 1-(2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propen-1-one,1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxyisocordoim
Role
alias
Source
TCMBank
Preferred
No
Name
54676-49-2
Role
alias
Source
TCMBank
Preferred
No
Name
784I503
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYAC
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS046583
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015912636
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50441633
Role
alias
Source
TCMBank
Preferred
No
Name
BG01613276
Role
alias
Source
TCMBank
Preferred
No
Name
C08648
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL253467
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0430
Role
alias
Source
TCMBank
Preferred
No
Name
DUWPGRAKHMEPCM-IZZDOVSWSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
EBD2198163
Role
alias
Source
TCMBank
Preferred
No
Name
HY-13065
Role
alias
Source
TCMBank
Preferred
No
Name
I14-48057
Role
alias
Source
TCMBank
Preferred
No
Name
Isobavachalcone, >=98% (HPCE)
Role
alias
Source
TCMBank
Preferred
No
Name
J-501822
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12120039
Role
alias
Source
TCMBank
Preferred
No
Name
LS-186058
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00902090
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-005-944-955
Role
alias
Source
TCMBank
Preferred
No
Name
NP-007513
Role
alias
Source
TCMBank
Preferred
No
Name
RL02570
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL600137
Role
alias
Source
TCMBank
Preferred
No
Name
W-5204
Role
alias
Source
TCMBank
Preferred
No
Name
Y0111
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3925823
Role
alias
Source
TCMBank
Preferred
No
Name
corylifolinin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BU GU ZHIMalaytea Scurfpea2',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalcone20784-50-34-HydroxyisocordoinCHEBI:28106IsobacachalconeIsobavachalconeUNII-ZWO2SC993AZWO2SC993A补骨脂Psoralea corylifolia13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal(2E)-1-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-[2,4-Dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-2-propen-1-one(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one1-[2,4-Dihydroxy-3-(3-methyl-but-2-enyl)-phenyl]-3-(4-hydroxy-phenyl)-propenone1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one2',4',4-trihydroxy-3'-prenylchalcone2-Propen-1-one, 1-(2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl)-3-(4-hydroxyphenyl)-2-Propen-1-one,1-[2,4-dihydroxy-3-(3-methyl-2-butenyl)phenyl]-3-(4-hydroxyphenyl)-, (2E)-4-Hydroxyisocordoim54676-49-2784I503AC1NQYACAIDS046583AKOS015912636BDBM50441633BG01613276C08648CHEMBL253467CS-0430DUWPGRAKHMEPCM-IZZDOVSWSA-NEBD2198163HY-13065I14-48057Isobavachalcone, >=98% (HPCE)J-501822LMPK12120039LS-186058MFCD00902090MolPort-005-944-955NP-007513RL02570SCHEMBL600137W-5204Y0111ZINC3925823
Cross References
Trusted external identifiers retained for this final record.
Cas
20784-50-3
Herb
HBIN021558HBIN030471
Npass
NPC72158
Tcmid
24188379074108
Tcmsp
MOL005009
Sym Map
SMIT06833SMIT14764SMIT24641
Tcm Id
3520547617322217982465324654
Pub Chem
5281255
Tcmbank
TCMBANKIN038796TCMBANKIN028385TCMBANKIN058789
Etcm Ingredient
Corylifolininisobavachalcone
Itcmdb Generated
ITX-INGREDIENT-75D5CB7CD283ITX-INGREDIENT-B42E921E102EITX-INGREDIENT-0D6C4C30C891ITX-INGREDIENT-5ADB2C0FE442
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37165
Jx
2.22974
Jy
2.28707
Bic
0.66273
Cic
1.2133
Phi
5.8171
Sic
0.73537
Log D
4.804
Sc 0
24
Sc 1
25
Sc 2
34
Type
Blood ingredients
Alog P
4.832
Chi 0
17.6899
Chi 1
11.3799
Chi 2
10.3932
In Ch I
InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
Mol Wt
324.376
Pmi X
112.549
Cas Id
20784-50-3
Energy
28.65
Sc 3 C
8
Sc 3 P
41
Smiles
c1(C(\C(=C([H])\c2c([H])c([H])c(O[H])c([H])c2[H])[H])=O)c([H])c([H])c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c1O[H]
Zagreb
118
37 Flag
37
Chi 3 C
1.83706
Chi 3 P
8.01087
Chi V 0
13.6531
Chi V 1
7.56815
Chi V 2
5.73412
C Count
20
Kappa 1
20.3136
Kappa 2
9.62975
Kappa 3
6.0464
Mol Log P
4.208200000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
96.277
Chi 3 Ch
0
Dipole X
-0.73431
Dipole Y
-0.28959
Dipole Z
0.00014
Iac Mean
1.34858
In Ch Ikey
DUWPGRAKHMEPCM-IZZDOVSWSA-N
Is Chiral
0
Ob Score
1.0411.041090779
Suppress
1
Tcm Name
补骨脂
Admet Bbb
0.078
Chi V 3 C
0.79936
Chi V 3 P
3.55816
Es Sum D O
12.314
Es Sum T N
0
E Adj Equ
310.179
E Adj Mag
413.947
Hba Count
1
Hbd Count
3
Iac Total
59.3379
Jurs Rasa
0.72929
Jurs Rncg
0.18428
Jurs Rncs
9.63588
Jurs Rpcg
0.38042
Jurs Rpcs
2.84836
Jurs Rpsa
0.2707
Jurs Sasa
551.744
Jurs Tasa
402.383
Jurs Tpsa
149.362
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
97.9057
Shadow Xz
53.7093
Shadow Yz
25.4068
Shadow Nu
5.51195
Tcm Name2
BU GU ZHI
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/04108.mol2
Reference
4, 660, 2431, 3090, 5038
Chi V 3 Ch
0
Dipole Mag
0.78934
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
29.453
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8181
Kappa 2 Am
7.83531
Kappa 3 Am
4.73101
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.223
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.139
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.821
Es Sum Dss C
0.691
Es Sum S Ch3
3.84
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-470.109
Jurs Dpsa 3
70.2678
Jurs Fnsa 1
0.92602
Jurs Fnsa 2
-1.81361
Jurs Fnsa 3
-0.12092
Jurs Fpsa 1
0.07397
Jurs Fpsa 2
0.03655
Jurs Fpsa 3
0.00644
Jurs Pnsa 1
510.926
Jurs Pnsa 2
-1000.65
Jurs Pnsa 3
-66.7136
Jurs Ppsa 1
40.8179
Jurs Ppsa 3
3.55425
Jurs Wnsa 1
281.901
Jurs Wnsa 2
-552.102
Jurs Wnsa 3
-36.8089
Jurs Wpsa 1
22.5211
Jurs Wpsa 3
1.96104
Num Pi Bonds
0
Tcm Name En
Malaytea Scurfpea
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
79.747
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.349
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
4
Num H Donors
3
Admet Alog P98
4.832
Admet Ext Ppb
2.56743
Drug Likeness
0.437
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
4.53105
Shadow Xyfrac
0.56111
Shadow Xzfrac
0.84219
Shadow Yzfrac
0.8026
Strain Energy
29.58
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
324.136
Molecular Sasa
548.267
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.7487
Shadow Ylength
9.3065
Shadow Zlength
3.40145
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C
Molecular Savol
484.885
Molecule Weight
324.4
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.72704
Admet Solubility
-4.285
Canonical Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)C
Herb Alias Names
Isobavachalcone20784-50-3Isobacachalcone4-HydroxyisocordoinZWO2SC993ACHEBI:281062',4,4'-Trihydroxy-3'-(3-methyl-2-butenyl)chalconeUNII-ZWO2SC993ACorylifolininIsobacachalcone
Minimized Energy
-0.93
Molecular Weight
324.140
Molecular Volume
258.27
Molecular Weight
324.37
Molecule Formula
C20H20O4
Num Macro Chains
0
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6833.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.763
Admet Ext Hepatotoxic
-3.03134
Admet Unknown Alog P98
0
Molecular Surface Area
345.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
77.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.273
Admet Ext Ppb Applicability#Md
11.583
Fda Maximum Daily Dose (Fdamdd)
0.570
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.399
Admet Ext Ppb Applicability#Mdpvalue
0.215897
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
11.7796
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010268
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00039
Quantitative Estimate Of Drug Likeness（Qed）
0.437