Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Reference: 3Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27526
- Core Entity Id
- 33782
- Source Entity Count
- 1
- Preferred Name
- Nevadensin
- Name En
- Pubchem Id
- 160921
- Smiles Canonical
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3190
- Inchikey
- KRFBMPVGAYGGJE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
- Cas Id
- 10176-66-6
- Ob Score
- 14.2577
- Mol Logp
- 2.8970
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7510
- Polar Surface Area
- 94.4500
- Molecular Volume
- 256.2200
- Alogp
- 2.6030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nevadensin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nevadensin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nevadensin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10176-66-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
10176-66-6
Role
alias
Source
HERB_v2
Preferred
No
Name
152743-19-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
152743-19-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7545
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7545
Role
alias
Source
HERB_v2
Preferred
No
Name
Lysionatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lysionatin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lysionotin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lysionotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nevadensin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nevadensin A
Role
alias
Source
HERB_v2
Preferred
No
Name
nebadensin
Role
alias
Source
itcmdb_public
Preferred
No
Name
nebadensin
Role
alias
Source
HERB_v2
Preferred
No
Name
胶栀子;矮向日葵;刺三甲;石吊兰;向日葵叶;樟脑罗勒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAO ZHI ZI;AI XIANG RI KUI;CI SAN JIA;SHI DIAO LAN;XIANG RI KUI YE;ZHANG NAO LUO LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gummy Gardenia*;Dwarf Sunflower*;Trifoliate Acanthopanax;FewfIower Lysionotus ;Sunflower Leaf;Grey Basil
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10176-66-6152743-19-64H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-oneCHEBI:7545LysionatinLysionotinNevadensin Anebadensin胶栀子;矮向日葵;刺三甲;石吊兰;向日葵叶;樟脑罗勒JIAO ZHI ZI;AI XIANG RI KUI;CI SAN JIA;SHI DIAO LAN;XIANG RI KUI YE;ZHANG NAO LUO LEGummy Gardenia*;Dwarf Sunflower*;Trifoliate Acanthopanax;FewfIower Lysionotus ;Sunflower Leaf;Grey Basil
Cross References
Trusted external identifiers retained for this final record.
Cas
10176-66-6
Herb
HBIN036835
Npass
NPC274327
Tcmid
13257
Tcmsp
MOL003884
Sym Map
SMIT05890SMIT25185
Tcm Id
2629
Pub Chem
160921
Tcmbank
TCMBANKIN050843
Itcmdb Generated
ITX-INGREDIENT-24132D4D2462ITX-INGREDIENT-F15F634F6DD9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.59327
Jx
2.03386
Jy
2.16384
Bic
0.70054
Cic
1.05058
Phi
4.77593
Sic
0.77376
Log D
2.599
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
2.603
Chi 0
18.1375
Chi 1
12.0108
Chi 2
10.5015
In Ch I
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
Mol Wt
344.319
Pmi X
160.432
Cas Id
10176-66-6
Energy
40.41
Sc 3 C
10
Sc 3 P
56
Smiles
C([H])([H])([H])Oc1c(O[H])c2c(OC(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])=C([H])C2=O)c(OC([H])([H])[H])c1O[H]
Zagreb
132
Chi 3 C
1.67741
Chi 3 P
9.66224
Chi V 0
13.8224
Chi V 1
7.29542
Chi V 2
5.17123
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.70408
Mol Log P
2.897000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.824
Chi 3 Ch
0
Dipole X
-1.92138
Dipole Y
-1.97161
Dipole Z
0.00055
Iac Mean
1.48657
In Ch Ikey
KRFBMPVGAYGGJE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
14.2577173214.258
Suppress
0
Tcm Name
胶栀子;矮向日葵;刺三甲;石吊兰;向日葵叶;樟脑罗勒
Admet Bbb
-0.847
Chi V 3 C
0.59662
Chi V 3 P
3.81871
Es Sum D O
12.526
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
5
Hbd Count
2
Iac Total
60.9495
Jurs Rasa
0.71488
Jurs Rncg
0.14255
Jurs Rncs
3.48255
Jurs Rpcg
0.15318
Jurs Rpcs
1.1839
Jurs Rpsa
0.28511
Jurs Sasa
525.364
Jurs Tasa
375.573
Jurs Tpsa
149.79
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
96.7967
Shadow Xz
47.2954
Shadow Yz
28.5257
Shadow Nu
4.88418
Tcm Name2
JIAO ZHI ZI;AI XIANG RI KUI;CI SAN JIA;SHI DIAO LAN;XIANG RI KUI YE;ZHANG NAO LUO LE
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/5049.mol2
Reference
4, 658, 66
Chi V 3 Ch
0
Dipole Mag
2.75297
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
20.443
Es Sum Ss O
20.935
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4336
Kappa 2 Am
6.84874
Kappa 3 Am
2.89146
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.885
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.247
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.249
Es Sum Dss C
-0.247
Es Sum S Ch3
4.118
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
18.5534
Jurs Dpsa 3
70.399
Jurs Fnsa 1
0.48234
Jurs Fnsa 2
-1.2094
Jurs Fnsa 3
-0.10331
Jurs Fpsa 1
0.51765
Jurs Fpsa 2
0.65388
Jurs Fpsa 3
0.03069
Jurs Pnsa 1
253.405
Jurs Pnsa 2
-635.374
Jurs Pnsa 3
-54.2711
Jurs Ppsa 1
271.959
Jurs Ppsa 3
16.1279
Jurs Wnsa 1
133.13
Jurs Wnsa 2
-333.802
Jurs Wnsa 3
-28.5121
Jurs Wpsa 1
142.877
Jurs Wpsa 3
8.47301
Num Pi Bonds
0
Tcm Name En
Gummy Gardenia*;Dwarf Sunflower*;Trifoliate Acanthopanax;FewfIower Lysionotus ;Sunflower Leaf;Grey Basil
Admet Psa 2 D
94.652
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
2
Es Count Ss O
4
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
7
Num H Donors
2
Admet Alog P98
2.603
Admet Ext Ppb
2.3185
Drug Likeness
0.751
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
3
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.21163
Shadow Xyfrac
0.55929
Shadow Xzfrac
0.8373
Shadow Yzfrac
0.80503
Strain Energy
33.61
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
344.09
Molecular Sasa
532.333
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6098
Shadow Ylength
10.4196
Shadow Zlength
3.40073
Admet Bbb Level
3
Isomeric Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
Molecular Savol
472.085
Molecule Weight
344.34
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.24725
Admet Solubility
-3.676
Canonical Smiles
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O
Herb Alias Names
Lysionotin152743-19-610176-66-6nebadensinLysionatinNevadensin A5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-oneCHEBI:75454H-1-Benzopyran-4-one, 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)-
Minimized Energy
6.8
Molecular Volume
256.22
Molecular Weight
344.315
Num Macro Chains
0
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
138.616
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.84
Admet Ext Hepatotoxic
1.51376
Admet Unknown Alog P98
0
Molecular Surface Area
341.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
94.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.26
Admet Ext Ppb Applicability#Md
11.1283
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.87487
Admet Ext Ppb Applicability#Mdpvalue
0.420497
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
10.8106
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.139735
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.011122