Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28098
- Core Entity Id
- 34417
- Source Entity Count
- 1
- Preferred Name
- Nyasol
- Name En
- Pubchem Id
- 12310493
- Smiles Canonical
- C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O
- Molecular Formula
- C17H16O2
- Molecular Weight
- 252.3130
- Inchikey
- VEAUNWQYYMXIRB-JHAQOBCDSA-N
- Inchi
- InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m0/s1
- Isomeric Smiles
- C=C[C@@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
- Cas Id
- Ob Score
- 3.3708
- Mol Logp
- 4.0808
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8050
- Polar Surface Area
- 40.4600
- Molecular Volume
- 207.5100
- Alogp
- 4.1050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cishinokiresinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nyasol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-nyasol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cishinokiresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cishinokiresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cishinokiresinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nyasol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nyasol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nyasol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nyasol;(+)-nyasol;cishinokiresinol;(-)-nyasol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-hinokiresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
nyasol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天门冬; 日本扁柏; 窄叶南洋杉; 知母; 戈壁天门冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
知母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN MEN DONG; RI BEN BIAN BAI; ZHAI YE NAN YANG SHAN; ZHI MU; GE BI TIAN MEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Anemarrhena asphodeloides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Cochinchinese Asparagus; Hinoki False Cypress; Candelabar Tree; Common Anemarrhena; Desertliving Asparagus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-nyasol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-nyasol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-nyasol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-nyasol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-1,3-Bis(4-hydroxyphenyl)-1,4-pentadiene
Role
alias
Source
TCMBank
Preferred
No
Name
185020-38-6
Role
alias
Source
HERB_v2
Preferred
No
Name
185020-38-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-(3-Ethenyl-1-propene-1,3-diyl)-bisphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-(3-Ethenyl-1-propene-1,3-diyl)-bisphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4,4'-(3-Ethenyl-1-propene-1,3-diyl)-bisphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4-((1Z,3R)-3-ETHENYL-1-PROPENE-1,3-DIYL)BIS(PHENOL)
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4-((1Z,3R)-3-ETHENYL-1-PROPENE-1,3-DIYL)BIS(PHENOL)
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1E,3R)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1Z)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(1Z,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(1Z,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1Z,3S)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1Z,3S)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(4Z)-5-(4-HYDROXYPHENYL)PENTA-1,4-DIEN-3-YL]PHENOL
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(E,1R)-3-(4-hydroxyphenyl)-1-vinylprop-2-enyl]phenol
Role
alias
Source
TCMBank
Preferred
No
Name
79056-22-7
Role
alias
Source
TCMBank
Preferred
No
Name
96895-25-9
Role
alias
Source
HERB_v2
Preferred
No
Name
96895-25-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
96895-25-9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQZ5R
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQZ5R
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1O5TWG
Role
alias
Source
TCMBank
Preferred
No
Name
C10628
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10628
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67889
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67889
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5284918
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5284918
Role
alias
Source
HERB_v2
Preferred
No
Name
LK6CH9D7UR
Role
alias
Source
itcmdb_public
Preferred
No
Name
LK6CH9D7UR
Role
alias
Source
HERB_v2
Preferred
No
Name
PHENOL, 4,4-((1Z,3R)-3-ETHENYL-1-PROPENE-1,3-DIYL)BIS-
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHENOL, 4,4-((1Z,3R)-3-ETHENYL-1-PROPENE-1,3-DIYL)BIS-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4,4'-(3-ethenyl-1-propene-1,3-diyl)bis-, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4,4'-[(1Z,3S)-3-ethenyl-1-propene-1,3-diyl]bis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4,4'-[(1Z,3S)-3-ethenyl-1-propene-1,3-diyl]bis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL776218
Role
alias
Source
TCMBank
Preferred
No
Name
Z-(-)HINOKIRESINOL
Role
alias
Source
HERB_v2
Preferred
No
Name
Z-(-)HINOKIRESINOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Hinokiresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Hinokiresinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-hinokiresinol
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cishinokiresinol(+)-nyasolNyasol;(+)-nyasol;cishinokiresinol;(-)-nyasolcis-hinokiresinol天门冬; 日本扁柏; 窄叶南洋杉; 知母; 戈壁天门冬知母TIAN MEN DONG; RI BEN BIAN BAI; ZHAI YE NAN YANG SHAN; ZHI MU; GE BI TIAN MENAnemarrhena asphodeloidesCochinchinese Asparagus; Hinoki False Cypress; Candelabar Tree; Common Anemarrhena; Desertliving Asparagus*(-)-nyasol(S)-nyasol(Z)-1,3-Bis(4-hydroxyphenyl)-1,4-pentadiene185020-38-64,4'-(3-Ethenyl-1-propene-1,3-diyl)-bisphenol4,4-((1Z,3R)-3-ETHENYL-1-PROPENE-1,3-DIYL)BIS(PHENOL)4-[(1E,3R)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]phenol4-[(1Z)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol4-[(1Z,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol4-[(1Z,3S)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol4-[(4Z)-5-(4-HYDROXYPHENYL)PENTA-1,4-DIEN-3-YL]PHENOL4-[(E,1R)-3-(4-hydroxyphenyl)-1-vinylprop-2-enyl]phenol79056-22-796895-25-9AC1NQZ5RAC1O5TWGC10628CHEBI:67889CHEMBL5284918LK6CH9D7URPHENOL, 4,4-((1Z,3R)-3-ETHENYL-1-PROPENE-1,3-DIYL)BIS-Phenol, 4,4'-(3-ethenyl-1-propene-1,3-diyl)bis-, (Z)-Phenol, 4,4'-[(1Z,3S)-3-ethenyl-1-propene-1,3-diyl]bis-SCHEMBL776218Z-(-)HINOKIRESINOL2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
96895-25-9
Herb
HBIN020866HBIN037603HBIN037604HBIN037605
Npass
NPC132271NPC216520NPC292730NPC98382
Tcmid
3899038994401159545
Tcmsp
MOL003883
Sym Map
SMIT05889SMIT15760SMIT23017
Pub Chem
123104931572885281830537729164386746915833
Tcmbank
TCMBANKIN015331TCMBANKIN027214TCMBANKIN052042TCMBANKIN058021
Etcm Ingredient
(+)-nyasolNyasol
Itcmdb Generated
ITX-INGREDIENT-1190472C5325ITX-INGREDIENT-35DAEF0BC130ITX-INGREDIENT-42C53B8243DFITX-INGREDIENT-519BF2DBF0C1ITX-INGREDIENT-8FF2EEBCDA20ITX-INGREDIENT-AACB7BB28E60ITX-INGREDIENT-F5FF32C41F5B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66898
Jx
2.14582
Jy
2.17158
Bic
0.55518
Cic
1.57894
Phi
4.28864
Sic
0.6283
Log D
4.096
Sc 0
19
Sc 1
20
Sc 2
26
Type
Other ingredientsOther ingredients,Metabolic ingredients
Alog P
4.105
Chi 0
13.6649
Chi 1
9.18587
Chi 2
7.891527.89153
In Ch I
InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m0/s1InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m1/s1
Mol Wt
252.313
Pmi X
53.712566.289566.511
Energy
34.5436.8437.82
Sc 3 C
5
Sc 3 P
31
Smiles
C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)Oc1([H])c([H])c(O[H])c([H])c([H])c1\C([H])=C([H])/[C@@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])C([H])=C([H])[H]c1([H])c([H])c([C@]([H])(\C([H])=C([H])/c2c([H])c([H])c(O[H])c([H])c2[H])C([H])=C([H])[H])c([H])c([H])c1O[H]c1([H])c(\C([H])=C([H])/[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])C([H])=C([H])[H])c([H])c([H])c(O[H])c1[H]
Zagreb
92
37 Flag
37
Chi 3 C
1.1148
Chi 3 P
6.33269
Chi V 0
10.5297
Chi V 1
6.07554
Chi V 2
4.30366
C Count
17
Kappa 1
15.39
Kappa 2
7.69526
Kappa 3
4.795
Mol Log P
4.080800000000004
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
78.695
Chi 3 Ch
0
Dipole X
-0.193220.125480.17903
Dipole Y
-0.01120.037240.15808
Dipole Z
-0.176090.180680.18859
Iac Mean
1.25822
In Ch Ikey
VEAUNWQYYMXIRB-JHAQOBCDSA-NVEAUNWQYYMXIRB-XSHSDMCLSA-N
Is Chiral
0
Ob Score
3.3708466843.3708473.371
Suppress
0
Tcm Name
天门冬天门冬; 日本扁柏; 窄叶南洋杉; 知母; 戈壁天门冬知母
Admet Bbb
0.456
Chi V 3 C
0.43774
Chi V 3 P
2.92102
Es Sum D O
0
Es Sum T N
0
E Adj Equ
222.975
E Adj Mag
296.423
Hba Count
0
Hbd Count
2
Iac Total
44.038
Jurs Rasa
0.764880.765820.76756
Jurs Rncg
0.25058
Jurs Rncs
12.994913.156
Jurs Rpcg
0.438680.43881
Jurs Rpcs
2.861593.28454
Jurs Rpsa
0.232430.234170.23511
Jurs Sasa
446.576447.14449.338
Jurs Tasa
342.001343.209343.692
Jurs Tpsa
103.932104.575105.646
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
74.501974.965475.0379
Shadow Xz
51.531151.582751.9975
Shadow Yz
25.560725.725625.9607
Shadow Nu
3.020913.09363.10948
Tcm Name2
TIAN MEN DONG; RI BEN BIAN BAI; ZHAI YE NAN YANG SHAN; ZHI MU; GE BI TIAN MEN
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/天门冬/Structure/nyasol.mol2/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/知母/structure/cis-hinokiresinol.mol2/TCM_database/2003_3d_all/3855.mol2
Reference
658, 3009, 3476, 4975
Chi V 3 Ch
0
Dipole Mag
0.260280.267140.26784
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
18.497
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2759
Kappa 2 Am
6.13776
Kappa 3 Am
3.64784
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
14.101
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.607
Es Sum Aas N
0
Es Sum D Ch2
3.832
Es Sum Dds N
0
Es Sum Ds Ch
5.868
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-404.067-407.047-407.312
Jurs Dpsa 3
56.262956.385856.8993
Jurs Fnsa 1
0.95240.953230.95516
Jurs Fnsa 2
-1.37166-1.37286-1.37564
Jurs Fnsa 3
-0.12336-0.12362-0.12404
Jurs Fpsa 1
0.044830.046760.04759
Jurs Fpsa 2
0.007280.00760.00773
Jurs Fpsa 3
0.002470.002580.00264
Jurs Pnsa 1
425.321427.094428.325
Jurs Pnsa 2
-612.55-615.103-616.876
Jurs Pnsa 3
-55.1558-55.2051-55.7357
Jurs Ppsa 1
20.046721.012821.2543
Jurs Ppsa 3
1.107061.163571.18079
Jurs Wnsa 1
189.938190.971192.463
Jurs Wnsa 2
-273.55-275.037-277.186
Jurs Wnsa 3
-24.6533-24.6624-25.0442
Jurs Wpsa 1
8.963689.441839.49165
Jurs Wpsa 3
0.495010.522830.52731
Num Pi Bonds
0
Tcm Name En
Anemarrhena asphodeloidesAsparagus cochinchinensisCochinchinese Asparagus; Hinoki False Cypress; Candelabar Tree; Common Anemarrhena; Desertliving Asparagus*
Level1 Name
13.补虚药(60-62)2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)4.补阴药(17-17)
Admet Psa 2 D
41.631
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.091
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
4.105
Admet Ext Ppb
1.33811
Drug Likeness
0.805
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
0
Es Count S Ch3
0
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
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
3.295843.642863.65521
Shadow Xyfrac
0.647090.648110.65696
Shadow Xzfrac
0.654830.665680.66666
Shadow Yzfrac
0.681170.691570.6923
Strain Energy
28.829.7430.91
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
252.115
Molecular Sasa
465.858
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.475115.48815.5111
Shadow Ylength
7.380827.433647.45709
Shadow Zlength
4.988315.002295.12692
Level1 Name En
heat-clearing medicinaltonifying and replenishing medicinal
Level2 Name En
heat-clearing and fire-purging medicinalyin-tonifying medicinal
Admet Bbb Level
1
Isomeric Smiles
C=C[C@@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC=C[C@H](/C=C\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
Molecular Savol
413.337
Molecule Weight
252.33
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.94964
Admet Solubility
-3.647
Canonical Smiles
C=CC(C=CC1=CC=C(C=C1)O)C2=CC=C(C=C2)O
Herb Alias Names
(+)-nyasolcis-Hinokiresinol185020-38-64-[(1Z,3S)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenolCHEMBL5284918C10628Phenol, 4,4'-[(1Z,3S)-3-ethenyl-1-propene-1,3-diyl]bis-4,4'-(3-Ethenyl-1-propene-1,3-diyl)-bisphenolAC1NQZ5R(S)-nyasol
Minimized Energy
5.746.917.1
Molecular Weight
252.120
Molecular Volume
207.51209.22213
Molecular Weight
252.308252.31
Molecule Formula
C17H16O2
Num Macro Chains
0
Molecular Formula
C17H16O2
Molecular Formula
C17H16O2
Molecular Formula
C17H16O2
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.957
Admet Ext Hepatotoxic
-7.43355
Admet Unknown Alog P98
0
Molecular Surface Area
266.2
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
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.188
Admet Ext Ppb Applicability#Md
9.32206
Fda Maximum Daily Dose (Fdamdd)
0.4140.930
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5617
Admet Ext Ppb Applicability#Mdpvalue
0.988011
Molecular Fractional Polar Surface Area
0.151
Admet Ext Hepatotoxic Applicability#Md
8.63688
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.048244
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.640311
Quantitative Estimate Of Drug Likeness（Qed）
0.8050.810