Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Reference: 4Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11148
- Core Entity Id
- 15557
- Source Entity Count
- 1
- Preferred Name
- Apocynin
- Name En
- Pubchem Id
- 2214
- Smiles Canonical
- COc1cc(C(C)=O)ccc1O
- Molecular Formula
- C9H10O3
- Molecular Weight
- 166.1760
- Inchikey
- DFYRUELUNQRZTB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
- Isomeric Smiles
- CC(=O)C1=CC(=C(C=C1)O)OC
- Cas Id
- 498-02-2
- Ob Score
- 31.7117
- 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
- 134.7900
- Alogp
- 1.3110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Apocynin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Apocynin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Apocynin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
apocynin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sargentodoxa cuneata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(4-Hydroxy-3-methoxyphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-Hydroxy-3-methoxyphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Hydroxy-3'-methoxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Hydroxy-3'-methoxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetyl-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetyl-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
498-02-2
Role
alias
Source
HERB_v2
Preferred
No
Name
498-02-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoguaiacon
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetoguaiacon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoguaiacone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoguaiacone
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetovanillone
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetovanillone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetovanilone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetovanilone
Role
alias
Source
HERB_v2
Preferred
No
Name
Apocynine
Role
alias
Source
HERB_v2
Preferred
No
Name
Apocynine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
1-(4-Hydroxy-3-methoxyphenyl)-1-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-hydroxy-3-methoxyphenyl)ethan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-acetyl-4-hydroxy-3-methoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
2-methoxy-4-acetylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
21432-EP2311824A1
Role
alias
Source
TCMBank
Preferred
No
Name
21432-EP2314295A1
Role
alias
Source
TCMBank
Preferred
No
Name
3'-Methoxy-4'-hydroxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Metoksy-4-hydroksyacetofenon
Role
alias
Source
TCMBank
Preferred
No
Name
3-Metoksy-4-hydroksyacetofenon [Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Hydroxy-3'-methoxyacetophenone, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Hydroxy-3'-methoxyacetophenone, 98% 50g
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-01814 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Acetylguaiacol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3-methoxyphenyl methyl keton
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-3-methoxyphenyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy -3-methoxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0663
Role
alias
Source
TCMBank
Preferred
No
Name
AA-504/20839006
Role
alias
Source
TCMBank
Preferred
No
Name
AB1003774
Role
alias
Source
TCMBank
Preferred
No
Name
AC-11656
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1D6F
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q46A5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7AD6
Role
alias
Source
TCMBank
Preferred
No
Name
ACETOPHENONE,4-HYDROXY,3-METHOXY ACETOVANILLON
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1AHLR
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-15892
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-15916
Role
alias
Source
TCMBank
Preferred
No
Name
AK-42915
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS BBS-00003229
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000120562
Role
alias
Source
TCMBank
Preferred
No
Name
AM20090774
Role
alias
Source
TCMBank
Preferred
No
Name
AN-4876
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-30844
Role
alias
Source
TCMBank
Preferred
No
Name
AS03910
Role
alias
Source
TCMBank
Preferred
No
Name
AURORA KA-3667
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone, 4'-hydroxy-3'-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Acetovanillon
Role
alias
Source
TCMBank
Preferred
No
Name
Acetovanillone, >=98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Acetovanillone, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Acetovanyllon
Role
alias
Source
TCMBank
Preferred
No
Name
B6J7B9UDTR
Role
alias
Source
TCMBank
Preferred
No
Name
BBL009710
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2250
Role
alias
Source
TCMBank
Preferred
No
Name
BG00601273
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0637373
Role
alias
Source
TCMBank
Preferred
No
Name
C11380
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7285
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:2781
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL346919
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-02042
Role
alias
Source
TCMBank
Preferred
No
Name
CM10957
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5647
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1D6455
Role
alias
Source
TCMBank
Preferred
No
Name
DB12618
Role
alias
Source
TCMBank
Preferred
No
Name
DFYRUELUNQRZTB-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID7060097
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-854-5
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
F2191-0004
Role
alias
Source
TCMBank
Preferred
No
Name
FS-3673
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0618638
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3651H03
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0088
Role
alias
Source
TCMBank
Preferred
No
Name
I01-7005
Role
alias
Source
TCMBank
Preferred
No
Name
I75
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-47086
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000WMF
Role
alias
Source
TCMBank
Preferred
No
Name
KSC236I5L
Role
alias
Source
TCMBank
Preferred
No
Name
L911
Role
alias
Source
TCMBank
Preferred
No
Name
LS-13569
Role
alias
Source
TCMBank
Preferred
No
Name
M-6166
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4549346345
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008747
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001304972
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-000-274
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247065-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 209524
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-2146
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4-acetyl-2-methoxy
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem3315
Role
alias
Source
TCMBank
Preferred
No
Name
Q-200477
Role
alias
Source
TCMBank
Preferred
No
Name
RL03825
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-033392
Role
alias
Source
TCMBank
Preferred
No
Name
SBB008060
Role
alias
Source
TCMBank
Preferred
No
Name
SC-04834
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL109514
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000752909
Role
alias
Source
TCMBank
Preferred
No
Name
ST24030066
Role
alias
Source
TCMBank
Preferred
No
Name
ST50213415
Role
alias
Source
TCMBank
Preferred
No
Name
STL141075
Role
alias
Source
TCMBank
Preferred
No
Name
STR03975
Role
alias
Source
TCMBank
Preferred
No
Name
TIMTEC-BB SBB008060
Role
alias
Source
TCMBank
Preferred
No
Name
TR-033392
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-B6J7B9UDTR
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: 1VR DQ CO1
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00162515
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC162515
Role
alias
Source
TCMBank
Preferred
No
Name
acetovanillone
Role
alias
Source
TCMBank
Preferred
No
Name
apocynin (acetovanillone)
Role
alias
Source
TCMBank
Preferred
No
Name
bmse000584
Role
alias
Source
TCMBank
Preferred
No
Name
bmse010031
Role
alias
Source
TCMBank
Preferred
No
Name
s2425
Role
alias
Source
TCMBank
Preferred
No
Name
4-acetyl-2-methoxyphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白茅根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO GEN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
白薇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum atratum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Cynanchi Atrati
Role
TCM_name_en
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
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
玉米须
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zea mays
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红藤Sargentodoxa cuneata1-(4-Hydroxy-3-methoxyphenyl)ethanone4'-Hydroxy-3'-methoxyacetophenone4-Acetyl-2-methoxyphenol498-02-2AcetoguaiaconAcetoguaiaconeAcetovanilloneAcetovaniloneApocynine3.清热解毒药(30-30)heat-clearing and detoxicating medicinal1-(4-Hydroxy-3-methoxyphenyl)-1-ethanone1-(4-hydroxy-3-methoxyphenyl)ethan-1-one1-acetyl-4-hydroxy-3-methoxybenzene2-methoxy-4-acetylphenol21432-EP2311824A121432-EP2314295A13'-Methoxy-4'-hydroxyacetophenone3-Metoksy-4-hydroksyacetofenon3-Metoksy-4-hydroksyacetofenon [Polish]4'-Hydroxy-3'-methoxyacetophenone, 98%4'-Hydroxy-3'-methoxyacetophenone, 98% 50g4-08-00-01814 (Beilstein Handbook Reference)4-Acetylguaiacol4-Hydroxy-3-methoxyphenyl methyl keton4-Hydroxy-3-methoxyphenyl methyl ketone4-hydroxy -3-methoxyacetophenone4CN-0663AA-504/20839006AB1003774AC-11656AC1L1D6FAC1Q46A5AC1Q7AD6ACETOPHENONE,4-HYDROXY,3-METHOXY ACETOVANILLONACMC-1AHLRAI3-15892AJ-15916AK-42915AKOS BBS-00003229AKOS000120562AM20090774AN-4876ANW-30844AS03910AURORA KA-3667Acetophenone, 4'-hydroxy-3'-methoxy-AcetovanillonAcetovanillone, >=98%, FGAcetovanillone, analytical standardAcetovanyllonB6J7B9UDTRBBL009710BB_NC-2250BG00601273BRN 0637373C11380CCRIS 7285CHEBI:2781CHEMBL346919CJ-02042CM10957CS-5647CTK1D6455DB12618DFYRUELUNQRZTB-UHFFFAOYSA-NDTXSID7060097EINECS 207-854-5Ethanone, 1-(4-hydroxy-3-methoxyphenyl)-F2191-0004FS-3673FT-0618638HMS3651H03HY-N0088I01-7005I75InChI=1/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2HKB-47086KS-00000WMFKSC236I5LL911LS-13569M-6166MCULE-4549346345MFCD00008747MLS001304972MolPort-000-000-274NCGC00247065-01NSC 209524NSC-2146Phenol, 4-acetyl-2-methoxyPubChem3315Q-200477RL03825RTR-033392SBB008060SC-04834SCHEMBL109514SMR000752909ST24030066ST50213415STL141075STR03975TIMTEC-BB SBB008060TR-033392UNII-B6J7B9UDTRWLN: 1VR DQ CO1ZINC00162515ZINC162515apocynin (acetovanillone)bmse000584bmse010031s2425白茅根BAI MAO GEN7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal白薇Cynanchum atratumRadix Cynanchi Atrati2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal玉米须Zea mays4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
498-02-2
Hit
C0916
Herb
HBIN016505HBIN014429
Npass
NPC32163
Tcmid
11730622
Tcmsp
MOL002786
Sym Map
SMIT04971SMIT14114
Tcm Id
100847227118131181420972
Pub Chem
2214
Tcmbank
TCMBANKIN043098TCMBANKIN058931TCMBANKIN009922TCMBANKIN041980TCMBANKIN056864
Drug Bank
DB12618
Etcm Ingredient
4-acetyl-2-methoxyphenol
Itcmdb Generated
ITX-INGREDIENT-1D87438718A9ITX-INGREDIENT-1060B685A3FDITX-INGREDIENT-EDDE805EAEF7ITX-INGREDIENT-D5368BBD9799ITX-INGREDIENT-4700CB47B34B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
3.02479
Jy
3.17001
Bic
0.8129
Cic
0.33333
Phi
2.57538
Sic
0.90701
Log D
1.251
Sc 0
12
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
1.311
Chi 0
9.13782
Chi 1
5.64706
Chi 2
4.96276
In Ch I
InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3
Mol Wt
166.176
Pmi X
46.5086
Cas Id
498-02-2
Energy
14.69
Sc 3 C
4
Sc 3 P
19
Smiles
c1([H])c([H])c(C(=O)C([H])([H])[H])c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
56
37 Flag
37
Chi 3 C
0.90236
Chi 3 P
3.87022
Chi V 0
6.99576
Chi V 1
3.52813
Chi V 2
2.44281
C Count
9
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.49307
Mol Log P
1.6034
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
-2.02982
Dipole Y
-2.15613
Dipole Z
0.00023
Iac Mean
1.43654
In Ch Ikey
DFYRUELUNQRZTB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.7117347431.712
Suppress
0
Tcm Name
红藤
Admet Bbb
-0.493
Chi V 3 C
0.30887
Chi V 3 P
1.58624
Es Sum D O
10.887
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
0.66735
Jurs Rncg
0.32689
Jurs Rncs
15.4111
Jurs Rpcg
0.37205
Jurs Rpcs
3.05523
Jurs Rpsa
0.33264
Jurs Sasa
327.898
Jurs Tasa
218.823
Jurs Tpsa
109.075
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
49.6931
Shadow Xz
25.1976
Shadow Yz
21.7599
Shadow Nu
2.75214
Tcm Name2
Cynanchum atratum
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/apocynin.mol2
Reference
6, 658, 661, 3054
Chi V 3 Ch
0
Dipole Mag
2.96125
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
9.18
Es Sum Ss O
4.833
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
4.507
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.898
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.048
Es Sum S Ch3
2.907
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-147.236
Jurs Dpsa 3
44.0527
Jurs Fnsa 1
0.72451
Jurs Fnsa 2
-0.79389
Jurs Fnsa 3
-0.11751
Jurs Fpsa 1
0.27548
Jurs Fpsa 2
0.11803
Jurs Fpsa 3
0.01684
Jurs Pnsa 1
237.567
Jurs Pnsa 2
-260.314
Jurs Pnsa 3
-38.5297
Jurs Ppsa 1
90.3308
Jurs Ppsa 3
5.52294
Jurs Wnsa 1
77.8975
Jurs Wnsa 2
-85.3563
Jurs Wnsa 3
-12.6338
Jurs Wpsa 1
29.6192
Jurs Wpsa 3
1.81095
Num Pi Bonds
0
Tcm Name En
Sargentodoxa cuneata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
-2.43623
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
1.828
Shadow Xyfrac
0.66382
Shadow Xzfrac
0.79196
Shadow Yzfrac
0.8
Strain Energy
16.26
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
9.35756
Shadow Ylength
7.99974
Shadow Zlength
3.40009
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=O)C1=CC(=C(C=C1)O)OC
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
-4.11452
Admet Solubility
-1.542
Canonical Smiles
CC(=O)C1=CC(=C(C=C1)O)OC
Herb Alias Names
Acetovanillone498-02-24'-Hydroxy-3'-methoxyacetophenone1-(4-Hydroxy-3-methoxyphenyl)ethanoneAcetoguaiaconeApocynineAcetoguaiacon4-Acetyl-2-methoxyphenolAcetovanilone
Minimized Energy
-1.57
Molecular Weight
166.060
Molecular Volume
134.79
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
-1.592
Admet Ext Hepatotoxic
-4.90099
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)
0.042
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7936
Admet Ext Ppb Applicability#Mdpvalue
0.854052
Molecular Fractional Polar Surface Area
0.252
Admet Ext Hepatotoxic Applicability#Md
9.21729
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004576
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.351072
Quantitative Estimate Of Drug Likeness（Qed）
0.679