Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30448
- Core Entity Id
- 37030
- Source Entity Count
- 1
- Preferred Name
- Pomiferin
- Name En
- Pubchem Id
- 4871
- Smiles Canonical
- CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C
- Molecular Formula
- C25H24O6
- Molecular Weight
- 420.4610
- Inchikey
- GHCZYXUOYFOXIP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2697
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3940
- Polar Surface Area
- 96.2200
- Molecular Volume
- 332.0200
- Alogp
- 4.7840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pomiferin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pomiferin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pomiferin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pomiferin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-HYDROXYOSAJIN
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-HYDROXYOSAJIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
572-03-2
Role
alias
Source
HERB_v2
Preferred
No
Name
572-03-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
74YIS40APM
Role
alias
Source
HERB_v2
Preferred
No
Name
74YIS40APM
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-22130
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-22130
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8329
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8329
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-5113
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-5113
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-74YIS40APM
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-74YIS40APM
Role
alias
Source
itcmdb_public
Preferred
No
Name
桑橙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG CHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Osage Orange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3'-HYDROXYOSAJIN3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one572-03-274YIS40APMAI3-22130CHEBI:8329NSC-5113UNII-74YIS40APM桑橙SANG CHENGOsage Orange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040522
Npass
NPC282307
Tcmid
17681
Pub Chem
4871
Tcmbank
TCMBANKIN004387TCMBANKIN053477
Etcm Ingredient
Pomiferin
Itcmdb Generated
ITX-INGREDIENT-91D0D62F3657ITX-INGREDIENT-8C46C6FEA421
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84431
Jx
1.84935
Jy
1.92154
Bic
0.70415
Cic
1.10988
Phi
5.28913
Sic
0.77597
Log D
4.381
Sc 0
31
Sc 1
34
Sc 2
52
Alog P
4.784
Chi 0
22.4993
Chi 1
14.587
Chi 2
14.5981
In Ch I
InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3
Mol Wt
420.4610000000001
Pmi X
338.338
Energy
44.24
Sc 3 C
16
Sc 3 P
70
Smiles
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C
Zagreb
172
Chi 3 C
3.42985
Chi 3 P
11.8068
Chi V 0
17.8149
Chi V 1
9.96088
Chi V 2
8.48052
Kappa 1
24.1349
Kappa 2
9.33062
Kappa 3
4.8
Mol Log P
5.269700000000004
Sc 3 Ch
0
Alog P Mr
119.457
Chi 3 Ch
0
Dipole X
-2.96034
Dipole Y
6.39399
Dipole Z
0.16218
Iac Mean
1.3878
In Ch Ikey
GHCZYXUOYFOXIP-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
桑橙
Chi V 3 C
1.73383
Chi V 3 P
5.2967
Es Sum D O
13.404
Es Sum T N
0
E Adj Equ
504.426
E Adj Mag
696.846
Hba Count
3
Hbd Count
3
Iac Total
76.3295
Jurs Rasa
0.74655
Jurs Rncg
0.14121
Jurs Rncs
3.117
Jurs Rpcg
0.19472
Jurs Rpcs
1.55204
Jurs Rpsa
0.25344
Jurs Sasa
633.455
Jurs Tasa
472.908
Jurs Tpsa
160.546
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
115.003
Shadow Xz
57.3335
Shadow Yz
42.5168
Shadow Nu
2.87016
Tcm Name2
SANG CHENG
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/6978.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
7.04791
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
30.558
Es Sum Ss O
11.981
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.3654
Kappa 2 Am
7.67423
Kappa 3 Am
3.8019
Num Hdonors
3
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.066
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.423
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.975
Es Sum Dss C
0.787
Es Sum S Ch3
7.737
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-446.514
Jurs Dpsa 3
75.6056
Jurs Fnsa 1
0.85244
Jurs Fnsa 2
-2.17092
Jurs Fnsa 3
-0.10702
Jurs Fpsa 1
0.14755
Jurs Fpsa 2
0.15192
Jurs Fpsa 3
0.01233
Jurs Pnsa 1
539.984
Jurs Pnsa 2
-1375.18
Jurs Pnsa 3
-67.791
Jurs Ppsa 1
93.4706
Jurs Ppsa 3
7.81458
Jurs Wnsa 1
342.056
Jurs Wnsa 2
-871.113
Jurs Wnsa 3
-42.9425
Jurs Wpsa 1
59.2094
Jurs Wpsa 3
4.95018
Num Pi Bonds
0
Tcm Name En
Osage Orange
Admet Psa 2 D
97.607
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.388
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.573
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
4.784
Admet Ext Ppb
-0.647066
Drug Likeness
0.394
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
3
Es Count S Ch3
4
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
6
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
22
Organic Count
31
Rad Of Gyration
3.96144
Shadow Xyfrac
0.55683
Shadow Xzfrac
0.58412
Shadow Yzfrac
0.59086
Strain Energy
37.17
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
420.157
Molecular Sasa
625.852
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7843
Shadow Ylength
12.3049
Shadow Zlength
5.84786
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C
Molecular Savol
553.16
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.55735
Admet Solubility
-5.602
Canonical Smiles
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=CC(=C(C=C4)O)O)C=CC(O2)(C)C)C
Herb Alias Names
572-03-2UNII-74YIS40APMNSC-511374YIS40APMCHEBI:83293-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-oneNSC51133'-HYDROXYOSAJINAI3-22130
Minimized Energy
7.07
Molecular Weight
420.160
Molecular Volume
332.02
Molecular Weight
420.5 g/mol
Num Macro Chains
0
Molecular Formula
C25H24O6
Molecular Formula
C25H24O6
Molecular Formula
C25H24O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.301
Admet Ext Hepatotoxic
-0.793414
Admet Unknown Alog P98
0
Molecular Surface Area
425
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.258
Admet Ext Ppb Applicability#Md
12.5032
Fda Maximum Daily Dose (Fdamdd)
0.690
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6694
Admet Ext Ppb Applicability#Mdpvalue
0.026518
Molecular Fractional Polar Surface Area
0.226
Admet Ext Hepatotoxic Applicability#Md
12.543
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00066
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000016
Quantitative Estimate Of Drug Likeness（Qed）
0.394