Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28935
- Core Entity Id
- 35348
- Source Entity Count
- 1
- Preferred Name
- Paeonol
- Name En
- Pubchem Id
- 11092
- Smiles Canonical
- COc1ccc(C(C)=O)c(O)c1
- Molecular Formula
- C9H10O3
- Molecular Weight
- 166.1760
- Inchikey
- UILPJVPSNHJFIK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
- Isomeric Smiles
- CC(=O)C1=C(C=C(C=C1)OC)O
- Cas Id
- 552-41-0
- Ob Score
- 28.7870
- Mol Logp
- 1.6034
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6790
- Polar Surface Area
- 46.5300
- Molecular Volume
- 134.4500
- Alogp
- 1.3110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paeonol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paeonol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paeonol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
paeonol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
赤芍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Paeonia lactiflora
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Paeoniae Rubra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(2-Hydroxy-4-methoxyphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-Hydroxy-4-methoxyphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-hydroxy-4-methoxyphenyl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-hydroxy-4-methoxyphenyl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-Hydroxy-4'-methoxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-Hydroxy-4'-methoxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-Methylresacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-Methylresacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
552-41-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
552-41-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Peonol
Role
alias
Source
HERB_v2
Preferred
No
Name
Peonol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Resacetophenone-4-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Resacetophenone-4-methyl ether
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
4.清热凉血药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and blood-cooling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1-(2-Hydroxy-4-methoxyphenyl)-ethanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2-hydroxy-4-methoxyphenyl)ethanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
白芍;赤芍;耳状报春花;红桦皮;桦木皮;牡丹皮;黏报春;桑叶;徐长卿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI SHAO; CHI SHAO wild; ER ZHUANG BAO CHUN HUA; HONG HUA PI; HUA MU PI; MU DAN PI;NIAN BAO CHUN; SANG YE; XU CHANG QING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Peony; Common Peony (wild); AuricuIa; Japanese White Birch Bark; Asian White Birch Bark; Subshrubby Peony Bark;Viscid Primrose*; White Mulberry; Paniculate Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
-Hydroxy-4
Role
alias
Source
TCMBank
Preferred
No
Name
-methoxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-hydroxy-4-methoxy-phenyl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-hydroxy-4-methoxyphenyl)ethane-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-Methoxy-2-hydroxy-phenyl)-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-[2-hydroxy-4-(methyloxy)phenyl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-acetyl-2-hydroxy-4-methoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
2
Role
alias
Source
TCMBank
Preferred
No
Name
2'-Hydroxy-4'-methoxyacetophenone, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
2-Acetyl-5-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-HYDROXY-4-METHOXYACETOPHENONE (4,4,4-D3)
Role
alias
Source
TCMBank
Preferred
No
Name
2′-Hydroxy-4′-methoxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
3R834EPI82
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-01793 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-2-hydroxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0677
Role
alias
Source
TCMBank
Preferred
No
Name
552H410
Role
alias
Source
TCMBank
Preferred
No
Name
AB0044007
Role
alias
Source
TCMBank
Preferred
No
Name
AC-7982
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1WLK
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q48VN
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q48VO
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209lls
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-027221
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-S003528
Role
alias
Source
TCMBank
Preferred
No
Name
ACT07801
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-10581
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-002237
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-08110
Role
alias
Source
TCMBank
Preferred
No
Name
AK-79421
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119646
Role
alias
Source
TCMBank
Preferred
No
Name
AM20040702
Role
alias
Source
TCMBank
Preferred
No
Name
AN-1408
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-32270
Role
alias
Source
TCMBank
Preferred
No
Name
AS-15489
Role
alias
Source
TCMBank
Preferred
No
Name
AS05193
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone, 2'-hydroxy-4'-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone, 2'-hydroxy-4'-methoxy- (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
BBL012127
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-2796
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50310718
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K94239562-001-02-2
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1282794
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003212
Role
alias
Source
TCMBank
Preferred
No
Name
C10712
Role
alias
Source
TCMBank
Preferred
No
Name
CBiol_000986
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-39471
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69581
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1079227
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-00070
Role
alias
Source
TCMBank
Preferred
No
Name
CP0063
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J0180
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1022059
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-012-2
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-(2-hydroxy-4-methoxyphenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0602529
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0618875
Role
alias
Source
TCMBank
Preferred
No
Name
H35803_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3656E07
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0159
Role
alias
Source
TCMBank
Preferred
No
Name
I06-0541
Role
alias
Source
TCMBank
Preferred
No
Name
ICCB4_000282
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-146762
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002432
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000004VU
Role
alias
Source
TCMBank
Preferred
No
Name
KSC490C8B
Role
alias
Source
TCMBank
Preferred
No
Name
LS-101156
Role
alias
Source
TCMBank
Preferred
No
Name
M-2917
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-2846207321
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008730
Role
alias
Source
TCMBank
Preferred
No
Name
MLS006011902
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-537-637
Role
alias
Source
TCMBank
Preferred
No
Name
N1847
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095977-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095977-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095977-03
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 401442
Role
alias
Source
TCMBank
Preferred
No
Name
P565
Role
alias
Source
TCMBank
Preferred
No
Name
Paeonal
Role
alias
Source
TCMBank
Preferred
No
Name
Paeonol (Peonol)
Role
alias
Source
TCMBank
Preferred
No
Name
Paeonolum
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem3271
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100626
Role
alias
Source
TCMBank
Preferred
No
Name
RP02462
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-067540
Role
alias
Source
TCMBank
Preferred
No
Name
Resacetophenone, 4-O-methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
SBB066134
Role
alias
Source
TCMBank
Preferred
No
Name
SC-05288
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1449478
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066845.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112386
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002161
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1601021
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002397
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002397-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST24021015
Role
alias
Source
TCMBank
Preferred
No
Name
ST45027685
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331356
Role
alias
Source
TCMBank
Preferred
No
Name
STK078097
Role
alias
Source
TCMBank
Preferred
No
Name
SY013508
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001981
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001686
Role
alias
Source
TCMBank
Preferred
No
Name
TC-067540
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0005840
Role
alias
Source
TCMBank
Preferred
No
Name
UILPJVPSNHJFIK-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3R834EPI82
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00001906
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1906
Role
alias
Source
TCMBank
Preferred
No
Name
s2339
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
赤芍Paeonia lactifloraRadix Paeoniae Rubra1-(2-Hydroxy-4-methoxyphenyl)ethanone1-(2-hydroxy-4-methoxyphenyl)ethan-1-one2'-Hydroxy-4'-methoxyacetophenone4-O-Methylresacetophenone552-41-0Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-PeonolResacetophenone-4-methyl ether2.清热药(64-64)heat-clearing medicinal4.清热凉血药(6-6)heat-clearing and blood-cooling medicinal白前Cynanchum stauntonii9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal1-(2-Hydroxy-4-methoxyphenyl)-ethanone川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal白芍;赤芍;耳状报春花;红桦皮;桦木皮;牡丹皮;黏报春;桑叶;徐长卿BAI SHAO; CHI SHAO wild; ER ZHUANG BAO CHUN HUA; HONG HUA PI; HUA MU PI; MU DAN PI;NIAN BAO CHUN; SANG YE; XU CHANG QINGCommon Peony; Common Peony (wild); AuricuIa; Japanese White Birch Bark; Asian White Birch Bark; Subshrubby Peony Bark;Viscid Primrose*; White Mulberry; Paniculate Swallowwort-Hydroxy-4-methoxyacetophenone1-(2-hydroxy-4-methoxy-phenyl)ethanone1-(2-hydroxy-4-methoxyphenyl)ethane-1-one1-(4-Methoxy-2-hydroxy-phenyl)-ethanone1-[2-hydroxy-4-(methyloxy)phenyl]ethanone1-acetyl-2-hydroxy-4-methoxybenzene22'-Hydroxy-4'-methoxyacetophenone, 99%2-Acetyl-5-methoxy-phenol2-HYDROXY-4-METHOXYACETOPHENONE (4,4,4-D3)2′-Hydroxy-4′-methoxyacetophenone3R834EPI824-08-00-01793 (Beilstein Handbook Reference)4-Methoxy-2-hydroxyacetophenone4CN-0677552H410AB0044007AC-7982AC1L1WLKAC1Q48VNAC1Q48VOACMC-209llsACN-027221ACN-S003528ACT07801AI3-10581AIDS-002237AJ-08110AK-79421AKOS000119646AM20040702AN-1408ANW-32270AS-15489AS05193Acetophenone, 2'-hydroxy-4'-methoxy-Acetophenone, 2'-hydroxy-4'-methoxy- (7CI,8CI)BBL012127BB_SC-2796BDBM50310718BRD-K94239562-001-02-2BRN 1282794BSPBio_003212C10712CBiol_000986CCG-39471CHEBI:69581CHEMBL1079227CJ-00070CP0063CTK3J0180DTXSID1022059EINECS 209-012-2Ethanone, 1-(2-hydroxy-4-methoxyphenyl)- (9CI)FT-0602529FT-0618875H35803_ALDRICHHMS3656E07HY-N0159I06-0541ICCB4_000282InChI=1/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2HKB-146762KBio3_002432KS-000004VUKSC490C8BLS-101156M-2917MCULE-2846207321MFCD00008730MLS006011902MolPort-001-537-637N1847NCGC00095977-01NCGC00095977-02NCGC00095977-03NSC 401442P565PaeonalPaeonol (Peonol)PaeonolumPubChem3271Q-100626RP02462RTC-067540Resacetophenone, 4-O-methyl esterSBB066134SC-05288SCHEMBL1449478SDCCGMLS-0066845.P001SMR000112386SPBio_002161SPECTRUM1601021SR-05000002397SR-05000002397-1ST24021015ST45027685ST5331356STK078097SY013508Spectrum2_001981Spectrum3_001686TC-067540TRA0005840UILPJVPSNHJFIK-UHFFFAOYSA-NUNII-3R834EPI82ZINC00001906ZINC1906s2339
Cross References
Trusted external identifiers retained for this final record.
Cas
552-41-0
Hit
C0283
Herb
HBIN038627HBIN000868HBIN025832HBIN025833HBIN038588HBIN039199
Npass
NPC186098
Tcmid
16521235304046340464
Tcmsp
MOL000874
Sym Map
SMIT00081SMIT18384
Tcm Id
207510216102171021810219134421344313450134511345213453134541345513456134571345813459169541695518646186471864818649186502035320354205332053420535205362347223473234742347523476234772347823479235782357923580235812358223583235842358523586235872358823589235902359123592235939702
Pub Chem
11092
Tcmbank
TCMBANKIN046107TCMBANKIN000429TCMBANKIN014321TCMBANKIN053796TCMBANKIN058923
Etcm Ingredient
1-(2-hydroxy-4-methoxyphenyl)ethanone
Itcmdb Generated
ITX-INGREDIENT-CB054D8C1CF4ITX-INGREDIENT-D1EE2607558DITX-INGREDIENT-5E87A8A5688FITX-INGREDIENT-D44B6DAEF075ITX-INGREDIENT-C4EF073A1AB0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
3.00849
Jy
3.15104
Bic
0.8129
Cic
0.33333
Phi
2.57538
Sic
0.90701
Log D
1.309
Sc 0
12
Sc 1
12
Sc 2
16
Type
Blood ingredients,Other ingredients
Alog P
1.311
Chi 0
9.13782
Chi 1
5.64706
Chi 2
4.97248
In Ch I
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
Mol Wt
166.176
Pmi X
36.4797
Cas Id
552-41-0
Energy
19.22
Sc 3 C
4
Sc 3 P
19
Smiles
c1([H])c(C(C([H])([H])[H])=O)c(O[H])c([H])c(OC([H])([H])[H])c1[H]
Zagreb
56
37 Flag
37
Chi 3 C
0.90924
Chi 3 P
3.77792
Chi V 0
6.99576
Chi V 1
3.52813
Chi V 2
2.43926
C Count
9
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.49307
Mol Log P
1.603399999999999
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
44.618
Chi 3 Ch
0
Dipole X
1.37131
Dipole Y
-0.40987
Dipole Z
-1e-05
Iac Mean
1.43654
In Ch Ikey
UILPJVPSNHJFIK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.78728.78723811
Suppress
0
Tcm Name
赤芍
Admet Bbb
-0.493
Chi V 3 C
0.30682
Chi V 3 P
1.58419
Es Sum D O
10.865
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
2
Hbd Count
1
Iac Total
31.604
Jurs Rasa
0.67542
Jurs Rncg
0.33262
Jurs Rncs
12.7588
Jurs Rpcg
0.39173
Jurs Rpcs
2.93307
Jurs Rpsa
0.32457
Jurs Sasa
322.19
Jurs Tasa
217.615
Jurs Tpsa
104.575
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
49.6661
Shadow Xz
29.8506
Shadow Yz
18.3693
Shadow Nu
3.17945
Tcm Name2
Paeonia lactiflora
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/赤芍/Paeonia lactiflora/structure/paeonol.mol2
Reference
2, 4, 658, 660, 4416, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
1.43125
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
9.292
Es Sum Ss O
4.858
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.9025
Kappa 2 Am
3.47144
Kappa 3 Am
1.91106
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.586
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.815
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.158
Es Sum S Ch3
2.906
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-139.113
Jurs Dpsa 3
41.7424
Jurs Fnsa 1
0.71588
Jurs Fnsa 2
-0.77495
Jurs Fnsa 3
-0.11292
Jurs Fpsa 1
0.28411
Jurs Fpsa 2
0.11744
Jurs Fpsa 3
0.01664
Jurs Pnsa 1
230.651
Jurs Pnsa 2
-249.681
Jurs Pnsa 3
-36.3798
Jurs Ppsa 1
91.5384
Jurs Ppsa 3
5.3626
Jurs Wnsa 1
74.3135
Jurs Wnsa 2
-80.4446
Jurs Wnsa 3
-11.7212
Jurs Wpsa 1
29.4927
Jurs Wpsa 3
1.72777
Num Pi Bonds
0
Tcm Name En
Radix Paeoniae Rubra
Level1 Name
2.清热药(64-64)
Level2 Name
4.清热凉血药(6-6)
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
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
3
Num H Donors
1
Admet Alog P98
1.311
Admet Ext Ppb
-2.84837
Drug Likeness
0.679
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
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
1
Es Count S Ch3
2
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
10
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.8682
Shadow Xyfrac
0.65353
Shadow Xzfrac
0.81212
Shadow Yzfrac
0.76851
Strain Energy
17.98
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
166.063
Molecular Sasa
338.342
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8104
Shadow Ylength
7.02988
Shadow Zlength
3.40008
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=O)C1=C(C=C(C=C1)OC)O
Molecular Savol
298.251
Molecule Weight
166.19
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.21336
Admet Solubility
-1.536
Canonical Smiles
CC(=O)C1=C(C=C(C=C1)OC)O
Herb Alias Names
552-41-02'-Hydroxy-4'-methoxyacetophenone1-(2-Hydroxy-4-methoxyphenyl)ethanonePeonol2-Hydroxy-4-methoxyacetophenoneEthanone, 1-(2-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)ethan-1-one4-O-MethylresacetophenoneResacetophenone-4-methyl ether
Minimized Energy
1.24
Molecular Weight
166.060
Molecular Volume
134.45
Molecular Weight
166.174
Molecule Formula
C9H10O3
Num Macro Chains
0
Molecular Formula
C9H10O3
Molecular Formula
C9H10O3
Molecular Formula
C9H10O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.595
Admet Ext Hepatotoxic
-0.937185
Admet Unknown Alog P98
0
Molecular Surface Area
184.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.251
Admet Ext Ppb Applicability#Md
10.1859
Fda Maximum Daily Dose (Fdamdd)
0.092
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2232
Admet Ext Ppb Applicability#Mdpvalue
0.854052
Molecular Fractional Polar Surface Area
0.252
Admet Ext Hepatotoxic Applicability#Md
10.4529
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.083604
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.030436
Quantitative Estimate Of Drug Likeness（Qed）
0.679