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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13041
- Core Entity Id
- 17665
- Source Entity Count
- 1
- Preferred Name
- Broussonin a
- Name En
- Pubchem Id
- 5315502
- Smiles Canonical
- COc1ccc(CCCc2ccc(O)cc2)c(O)c1
- Molecular Formula
- C16H18O3
- Molecular Weight
- 258.3170
- Inchikey
- MSNVBURPCQDLEP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H18O3/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3
- Isomeric Smiles
- COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2817
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8650
- Polar Surface Area
- 49.6900
- Molecular Volume
- 210.9400
- Alogp
- 4.2160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Broussonin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Broussonin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Broussonin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Broussonin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
broussonin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
知母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Anemarrhena asphodeloides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-3-(4-hydroxyphenyl)propyl)-5-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
44SF3SS9W7
Role
alias
Source
itcmdb_public
Preferred
No
Name
44SF3SS9W7
Role
alias
Source
HERB_v2
Preferred
No
Name
73731-87-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
73731-87-0
Role
alias
Source
HERB_v2
Preferred
No
Name
BroussoninA
Role
alias
Source
HERB_v2
Preferred
No
Name
BroussoninA
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL465879
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465879
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901317996
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901317996
Role
alias
Source
itcmdb_public
Preferred
No
Name
MSNVBURPCQDLEP-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
MSNVBURPCQDLEP-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL774802
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL774802
Role
alias
Source
itcmdb_public
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
Name
Broussinin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
构树果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU SHU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common PapermuIberry Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propane; 4'-me ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
知母Anemarrhena asphodeloides2-3-(4-hydroxyphenyl)propyl)-5-methoxy-phenol2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol44SF3SS9W773731-87-0BroussoninACHEMBL465879DTXSID901317996MSNVBURPCQDLEP-UHFFFAOYSA-NSCHEMBL7748022.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinalBroussinin A构树果GOU SHU GUOCommon PapermuIberry Fruit1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)propane; 4'-me ether
Cross References
Trusted external identifiers retained for this final record.
Cas
73731-87-0
Herb
HBIN018883HBIN000657HBIN018859
Npass
NPC229147
Tcmid
264730680
Sym Map
SMIT22697
Tcm Id
2104161139707
Pub Chem
5315502
Tcmbank
TCMBANKIN040786TCMBANKIN001451TCMBANKIN036489TCMBANKIN061706
Etcm Ingredient
Broussonin ABroussinin A
Itcmdb Generated
ITX-INGREDIENT-29CAFB4F26A5ITX-INGREDIENT-7CF6CA08FC55ITX-INGREDIENT-9DD8878AD778ITX-INGREDIENT-C0FD3FF39858
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.11583
Jx
1.86301
Jy
1.91393
Bic
0.66288
Cic
1.13209
Phi
4.68483
Sic
0.73349
Log D
4.213
Sc 0
19
Sc 1
20
Sc 2
26
Type
Other ingredients
Alog P
4.216
Chi 0
13.6649
Chi 1
9.18587
Chi 2
7.88149
In Ch I
InChI=1S/C16H18O3/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3
Mol Wt
258.317
Pmi X
79.5582
Energy
26.7
Sc 3 C
5
Sc 3 P
31
Smiles
c1(O[H])c([H])c([H])c(C([H])([H])C([H])([H])C([H])([H])c2c([H])c([H])c(OC([H])([H])[H])c([H])c2O[H])c([H])c1[H]
Zagreb
92
37 Flag
37
Chi 3 C
1.09929
Chi 3 P
6.35562
Chi V 0
10.9654
Chi V 1
6.32609
Chi V 2
4.51464
C Count
16
Kappa 1
15.39
Kappa 2
7.69526
Kappa 3
4.795
Mol Log P
3.281700000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
74.848
Chi 3 Ch
0
Dipole X
-2.42781
Dipole Y
2.66163
Dipole Z
-3e-05
Iac Mean
1.3226
In Ch Ikey
MSNVBURPCQDLEP-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
知母
Admet Bbb
0.349
Chi V 3 C
0.42703
Chi V 3 P
3.14037
Es Sum D O
0
Es Sum T N
0
E Adj Equ
222.975
E Adj Mag
296.423
Hba Count
1
Hbd Count
2
Iac Total
48.9362
Jurs Rasa
0.73724
Jurs Rncg
0.24111
Jurs Rncs
12.6071
Jurs Rpcg
0.28784
Jurs Rpcs
2.2247
Jurs Rpsa
0.26275
Jurs Sasa
463.236
Jurs Tasa
341.518
Jurs Tpsa
121.718
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
78.1343
Shadow Xz
43.6646
Shadow Yz
23.7091
Shadow Nu
4.5313
Tcm Name2
GOU SHU GUO
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/知母/structure/broussonin A.mol2
Reference
658, 661, 3090, 5038
Chi V 3 Ch
0
Dipole Mag
3.60257
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
19.043
Es Sum Ss O
5.051
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7448
Kappa 2 Am
6.47605
Kappa 3 Am
3.89294
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
12.614
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.353
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
Es Sum S Ch3
1.582
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-290.786
Jurs Dpsa 3
56.9226
Jurs Fnsa 1
0.81386
Jurs Fnsa 2
-1.21818
Jurs Fnsa 3
-0.11346
Jurs Fpsa 1
0.18613
Jurs Fpsa 2
0.04985
Jurs Fpsa 3
0.00942
Jurs Pnsa 1
377.011
Jurs Pnsa 2
-564.303
Jurs Pnsa 3
-52.5573
Jurs Ppsa 1
86.2249
Jurs Ppsa 3
4.3653
Jurs Wnsa 1
174.645
Jurs Wnsa 2
-261.406
Jurs Wnsa 3
-24.3464
Jurs Wpsa 1
39.9425
Jurs Wpsa 3
2.02216
Num Pi Bonds
0
Tcm Name En
Anemarrhena asphodeloides
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Admet Psa 2 D
50.561
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.687
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
3
Num H Donors
2
Admet Alog P98
4.216
Admet Ext Ppb
-0.860261
Drug Likeness
0.865
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
3.76091
Shadow Xyfrac
0.57464
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.79012
Strain Energy
29.02
Es Count Ss Ch2
3
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
258.126
Molecular Sasa
476.065
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4087
Shadow Ylength
8.8242
Shadow Zlength
3.4005
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)O)O
Molecular Savol
417.174
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.077802
Admet Solubility
-3.771
Canonical Smiles
COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)O)O
Herb Alias Names
73731-87-02-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenolCHEMBL4658792-(3-(4-Hydroxyphenyl)propyl)-5-methoxyphenolBroussoninASCHEMBL77480244SF3SS9W7MSNVBURPCQDLEP-UHFFFAOYSA-NDTXSID901317996
Minimized Energy
-2.32
Molecular Weight
258.130
Molecular Volume
210.94
Molecular Weight
258.312
Num Macro Chains
0
Molecular Formula
C16H18O3
Molecular Formula
C16H18O3
Molecular Formula
C16H18O3
Num Rotatable Bonds
5
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
5
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.169
Admet Ext Hepatotoxic
-2.43433
Admet Unknown Alog P98
0
Molecular Surface Area
275.6
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
3
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.196
Admet Ext Ppb Applicability#Md
9.35708
Fda Maximum Daily Dose (Fdamdd)
0.301
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.52428
Admet Ext Ppb Applicability#Mdpvalue
0.986364
Molecular Fractional Polar Surface Area
0.18
Admet Ext Hepatotoxic Applicability#Md
10.3089
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.221154
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.043984
Quantitative Estimate Of Drug Likeness（Qed）
0.865