Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 5Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23723
- Core Entity Id
- 29555
- Source Entity Count
- 1
- Preferred Name
- Karanjin
- Name En
- Pubchem Id
- 100633
- Smiles Canonical
- COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4
- Molecular Formula
- C18H12O4
- Molecular Weight
- 292.2900
- Inchikey
- LKPQNZRGGNOPPU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3
- Isomeric Smiles
- COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4
- Cas Id
- 521-88-0
- Ob Score
- 69.5569
- Mol Logp
- 4.2148
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5550
- Polar Surface Area
- 48.6700
- Molecular Volume
- 222.6000
- Alogp
- 3.1270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Karanjin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Karanjin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Karanjin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Karanjin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Karanjin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-Methoxy-2-phenyl-4H-furo(2,3-h)(1)benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxy-2-phenyl-4-pyrano[2,3-e]benzofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxy-2-phenyl-4H-furo[2,3-h]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methoxy-2-phenyl-4H-furo[2,3-h]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methoxy-2-phenyl-pyrano[2,3-e]benzofuran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxy-2-phenylfuro[2,3-h]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methoxy-2-phenylfuro[2,3-h]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methoxy-2-phenylpyrano[2,3-e][1]benzoxol-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxy-2-phenylthieno[2,3-h]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Furo(2,3-h)-1-benzopyran-4-one, 3-methoxy-2-phenyl- (8CI)(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Furo[2,3-h]-1-benzopyran-4-one, 3-methoxy-2-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Thieno[2,3-h]-1-benzopyran-4-one, 3-methoxy-2-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
521-88-0
Role
alias
Source
HERB_v2
Preferred
No
Name
521-88-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
521-88-0
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-8-phenylfurano[2,3-h]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NRWWN
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-046608
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-319-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-319-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-319-9
Role
alias
Source
HERB_v2
Preferred
No
Name
FLAVONE (BOHLMAN)
Role
alias
Source
TCMBank
Preferred
No
Name
KARANJIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
KARANJIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kranjin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kranjin
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001687
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017406
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00017406
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00017182-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142418-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC335755
Role
alias
Source
TCMBank
Preferred
No
Name
ST055657
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00046
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-WV7IM0I02M
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WV7IM0I02M
Role
alias
Source
itcmdb_public
Preferred
No
Name
WV7IM0I02M
Role
alias
Source
HERB_v2
Preferred
No
Name
WV7IM0I02M
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00039119
Role
alias
Source
TCMBank
Preferred
No
Name
karanjin
Role
alias
Source
TCMBank
Preferred
No
Name
莫里鱼藤;水流豆;干花豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO LI YU TENG;SHUI LIU DOU;GAN HUA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Molly jewelvine* ;Poplar-leaf Argyreia*;Common Fordia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Methoxy-2-phenyl-4H-furo(2,3-h)(1)benzopyran-4-one3-methoxy-2-phenyl-4-pyrano[2,3-e]benzofuranone3-methoxy-2-phenyl-4H-furo[2,3-h]chromen-4-one3-methoxy-2-phenyl-pyrano[2,3-e]benzofuran-4-one3-methoxy-2-phenylfuro[2,3-h]chromen-4-one3-methoxy-2-phenylpyrano[2,3-e][1]benzoxol-4-one3-methoxy-2-phenylthieno[2,3-h]chromen-4-one4H-Furo(2,3-h)-1-benzopyran-4-one, 3-methoxy-2-phenyl- (8CI)(9CI)4H-Furo[2,3-h]-1-benzopyran-4-one, 3-methoxy-2-phenyl-4H-Thieno[2,3-h]-1-benzopyran-4-one, 3-methoxy-2-phenyl-521-88-07-Methoxy-8-phenylfurano[2,3-h]chromen-6-oneAC1NRWWNAIDS-046608EINECS 208-319-9FLAVONE (BOHLMAN)KARANJIN [MI]KranjinMEGxp0_001687MFCD00017406NCGC00017182-01NCGC00142418-01NSC335755ST055657TNP00046UNII-WV7IM0I02MWV7IM0I02MZINC00039119莫里鱼藤;水流豆;干花豆MO LI YU TENG;SHUI LIU DOU;GAN HUA DOUMolly jewelvine* ;Poplar-leaf Argyreia*;Common Fordia
Cross References
Trusted external identifiers retained for this final record.
Cas
521-88-0
Herb
HBIN032097
Npass
NPC41719
Tcmid
12159
Tcmsp
MOL002398
Sym Map
SMIT04648SMIT16181
Tcm Id
16811202482307123072230733198
Pub Chem
100633
Tcmbank
TCMBANKIN024257TCMBANKIN056299
Etcm Ingredient
Karanjin
Itcmdb Generated
ITX-INGREDIENT-CB092092A7E5ITX-INGREDIENT-F3761137EE81
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57262
Jx
1.89356
Jy
1.98309
Bic
0.69651
Cic
0.8868
Phi
2.92327
Sic
0.80113
Log D
3.127
Sc 0
22
Sc 1
25
Sc 2
36
Alog P
3.127
Chi 0
15.1041
Chi 1
10.792
Chi 2
9.48876
In Ch I
InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3
Mol Wt
292.29
Pmi X
166.857
Cas Id
521-88-0
Energy
79.65
Sc 3 C
8
Sc 3 P
53
Smiles
COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4
Zagreb
122
Chi 3 C
1.20619
Chi 3 P
8.86024
Chi V 0
11.8291
Chi V 1
6.85794
Chi V 2
4.93424
Kappa 1
15.5232
Kappa 2
6.48148
Kappa 3
2.70558
Mol Log P
4.214800000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
82.261
Chi 3 Ch
0
Dipole X
-2.83923
Dipole Y
-0.35473
Dipole Z
0.08229
Iac Mean
1.37928
In Ch Ikey
LKPQNZRGGNOPPU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
69.55686569.5568650569.557
Suppress
1
Tcm Name
莫里鱼藤;水流豆;干花豆
Admet Bbb
0.058
Chi V 3 C
0.49072
Chi V 3 P
3.6871
Es Sum D O
12.703
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
0
Iac Total
46.8955
Jurs Rasa
0.81211
Jurs Rncg
0.20878
Jurs Rncs
2.63966
Jurs Rpcg
0.24922
Jurs Rpcs
1.80585
Jurs Rpsa
0.18788
Jurs Sasa
458.297
Jurs Tasa
372.192
Jurs Tpsa
86.1054
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
82.7009
Shadow Xz
38.256
Shadow Yz
28.5171
Shadow Nu
3.17618
Tcm Name2
MO LI YU TENG;SHUI LIU DOU;GAN HUA DOU
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/4682.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
2.86247
Es Sum Aa N
0
Es Sum Aa O
5.374
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
11.339
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0065
Kappa 2 Am
4.94462
Kappa 3 Am
1.9308
Num Hdonors
0
Num Chains
3
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
16.265
Es Sum Aa Nh
0
Es Sum Aaa C
1.453
Es Sum Aas C
1.778
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.446
Es Sum S Ch3
1.473
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-160.737
Jurs Dpsa 3
45.3628
Jurs Fnsa 1
0.67536
Jurs Fnsa 2
-1.10976
Jurs Fnsa 3
-0.07743
Jurs Fpsa 1
0.32463
Jurs Fpsa 2
0.28764
Jurs Fpsa 3
0.02155
Jurs Pnsa 1
309.517
Jurs Pnsa 2
-508.598
Jurs Pnsa 3
-35.4859
Jurs Ppsa 1
148.78
Jurs Ppsa 3
9.87692
Jurs Wnsa 1
141.851
Jurs Wnsa 2
-233.089
Jurs Wnsa 3
-16.2631
Jurs Wpsa 1
68.1855
Jurs Wpsa 3
4.52656
Num Pi Bonds
0
Tcm Name En
Molly jewelvine* ;Poplar-leaf Argyreia*;Common Fordia
Admet Psa 2 D
47.715
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
0
Admet Alog P98
3.128
Admet Ext Ppb
1.19795
Drug Likeness
0.555
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
1
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
12
Num Ring Bonds
21
Organic Count
22
Rad Of Gyration
3.42755
Shadow Xyfrac
0.68098
Shadow Xzfrac
0.75625
Shadow Yzfrac
0.74583
Strain Energy
37.32
Es Count Ss Ch2
0
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
292.074
Molecular Sasa
472.429
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6756
Shadow Ylength
9.58075
Shadow Zlength
3.99083
Admet Bbb Level
1
Isomeric Smiles
COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4
Molecular Savol
421.635
Molecule Weight
292.3
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.03456
Admet Solubility
-4.905
Canonical Smiles
COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4
Herb Alias Names
521-88-03-methoxy-2-phenyl-4H-furo[2,3-h]chromen-4-oneKranjin3-methoxy-2-phenylfuro[2,3-h]chromen-4-oneUNII-WV7IM0I02MWV7IM0I02MKARANJIN [MI]EINECS 208-319-9MFCD00017406
Minimized Energy
42.33
Molecular Weight
292.070
Molecular Volume
222.6
Molecular Weight
292.29
Molecule Formula
C18H12O4
Num Macro Chains
0
Molecular Formula
C18H12O4
Molecular Formula
C18H12O4
Molecular Formula
C18H12O4
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4648.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
72.2907
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.588
Admet Ext Hepatotoxic
0.951273
Admet Unknown Alog P98
0
Molecular Surface Area
276.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
48.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.153
Admet Ext Ppb Applicability#Md
12.6473
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.1375
Admet Ext Ppb Applicability#Mdpvalue
0.017412
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
14.3611
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.555