Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 11Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36874
- Core Entity Id
- 44184
- Source Entity Count
- 1
- Preferred Name
- Brevifolin
- Name En
- Pubchem Id
- 66654
- Smiles Canonical
- CC(=O)C1=C(C=C(C=C1OC)OC)O
- Molecular Formula
- C10H12O4
- Molecular Weight
- 196.2020
- Inchikey
- FBUBVLUPUDBFME-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
- Isomeric Smiles
- CC(=O)C1=C(C=C(C=C1OC)OC)O
- Cas Id
- 90-24-4
- Ob Score
- 27.1938
- Mol Logp
- 1.6120
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7460
- Polar Surface Area
- 55.7600
- Molecular Volume
- 160.5200
- Alogp
- 1.2950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Brevifolin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Brevifolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Brevifolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Brevifolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Brevifolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Brevifolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xanthoxylin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthoxylin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xanthoxylin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthoxylin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xanthoxylin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
乌桕木根皮;马疯木;艾纳香;短叶绢蒿;青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU JIU MU GEN PI;MA FENG MU;AI NA XIANG;DUAN YE JUAN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Tallowtree Bark;Manchi neel ;Balsamiferous Blumea;Shortleaf Wormwood*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Olive
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2-hydroxy-4,6-dimethoxy-phenyl)-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydro-7,8,9-trihydroxycyclopenta[c][2]benzopyran-3,5-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dihydro-7,8,9-trihydroxycyclopenta[c][2]benzopyran-3,5-dione
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Acetyl-2-hydroxy-4,6-dimethoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
2'-Hydroxy-4',6'-dimethoxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
2'-Hydroxy-4',6'-dimethoxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-Hydroxy-4',6'-dimethoxyacetophenone, 97%
Role
alias
Source
TCMBank
Preferred
No
Name
2'-hyroxy-4',6'-dimethoxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
2,4-Di-O-methylphloroacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Acetyl-3,5-dimethoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-4,6-dimethoxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxyl-4,6-dimethoxy-acetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
4,6-Dimethoxy-2-hydroxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
477-94-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
477-94-1
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0948
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxypaeonol
Role
alias
Source
TCMBank
Preferred
No
Name
630586_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
90-24-4
Role
alias
Source
TCMBank
Preferred
No
Name
90-24-4
Role
alias
Source
HERB_v2
Preferred
No
Name
90-24-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-8021
Role
alias
Source
TCMBank
Preferred
No
Name
AB1004782
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L25UT
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5D4Z
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209r5b
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-26010
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-027830
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-14872
Role
alias
Source
TCMBank
Preferred
No
Name
AK135500
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015856339
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-39453
Role
alias
Source
TCMBank
Preferred
No
Name
AQ-358/42007313
Role
alias
Source
TCMBank
Preferred
No
Name
AX8000172
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone der.
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone, 2'-hydroxy-4',6'-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone, 2'-hydroxy-4',6'-dimethoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Acetophenone,6'-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K12260308-001-02-6
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001701
Role
alias
Source
TCMBank
Preferred
No
Name
Brevifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brevifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Brevifolin (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Brevifolin (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Brevifolin (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brevifolin (Zanthoxylum)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Brevifolin (Zanthoxylum)
Role
alias
Source
HERB_v2
Preferred
No
Name
Brevifolin (Zanthoxylum)
Role
alias
Source
TCMBank
Preferred
No
Name
Brevifolin[Geranium]
Role
alias
Source
SymMap_v2
Preferred
No
Name
Brevifolin[Geranium]
Role
alias
Source
TCMBank
Preferred
No
Name
C10726
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38702
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:10070
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL450288
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J0177
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8I8351
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8I8351
Role
alias
Source
SymMap_v2
Preferred
No
Name
D2683
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10237981
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006809
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-978-3
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
FBUBVLUPUDBFME-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1116672
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0612544
Role
alias
Source
TCMBank
Preferred
No
Name
I14-19971
Role
alias
Source
TCMBank
Preferred
No
Name
KB-146755
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001753
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001057
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003625
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006193
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001201
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002137
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001057
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000012GK
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4292389127
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017243
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002207182
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-762-282
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095824-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095824-02
Role
alias
Source
TCMBank
Preferred
No
Name
NSC17392
Role
alias
Source
TCMBank
Preferred
No
Name
OR22374
Role
alias
Source
TCMBank
Preferred
No
Name
Phloracetophenone dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Phloroacetophenone 2,4-dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-030636
Role
alias
Source
TCMBank
Preferred
No
Name
SBB071509
Role
alias
Source
TCMBank
Preferred
No
Name
SC-69796
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10339420
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10339420
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL44708
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066937.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001306755
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000566
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM200441
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002434
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002434-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST098711
Role
alias
Source
TCMBank
Preferred
No
Name
ST24037116
Role
alias
Source
TCMBank
Preferred
No
Name
ST5308751
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000713
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000463
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000181
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001499
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000237
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000577
Role
alias
Source
TCMBank
Preferred
No
Name
TR-030636
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0050729
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-Z8RSY5TZPA
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthoxylin
Role
alias
Source
TCMBank
Preferred
No
Name
Xanthoxylin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthoxylin
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthoxyline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthoxyline
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthoxyline
Role
alias
Source
TCMBank
Preferred
No
Name
Z8RSY5TZPA
Role
alias
Source
TCMBank
Preferred
No
Name
ZB006545
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00157077
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC157077
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-AT021196
Role
alias
Source
TCMBank
Preferred
No
Name
brevifolin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Xanthoxylin乌桕木根皮;马疯木;艾纳香;短叶绢蒿;青蒿青果QING GUOWU JIU MU GEN PI;MA FENG MU;AI NA XIANG;DUAN YE JUAN HAOChinese Tallowtree Bark;Manchi neel ;Balsamiferous Blumea;Shortleaf Wormwood*Olive(2-hydroxy-4,6-dimethoxy-phenyl)-ethanone1,2-Dihydro-7,8,9-trihydroxycyclopenta[c][2]benzopyran-3,5-dione1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-one1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone1-Acetyl-2-hydroxy-4,6-dimethoxybenzene2'-Hydroxy-4',6'-dimethoxyacetophenone2'-Hydroxy-4',6'-dimethoxyacetophenone, 97%2'-hyroxy-4',6'-dimethoxyacetophenone2,4-Di-O-methylphloroacetophenone2-Acetyl-3,5-dimethoxyphenol2-Hydroxy-4,6-dimethoxyacetophenone2-Hydroxyl-4,6-dimethoxy-acetophenone4,6-Dimethoxy-2-hydroxyacetophenone477-94-14CN-09486-Methoxypaeonol630586_ALDRICH90-24-4A-8021AB1004782AC1L25UTAC1Q5D4ZACMC-209r5bAI3-26010AIDS-027830AJ-14872AK135500AKOS015856339ANW-39453AQ-358/42007313AX8000172Acetophenone der.Acetophenone, 2'-hydroxy-4',6'-dimethoxy-Acetophenone, 2'-hydroxy-4',6'-dimethoxy- (8CI)Acetophenone,6'-dimethoxy-BRD-K12260308-001-02-6BSPBio_001701Brevifolin (VAN)Brevifolin (Zanthoxylum)Brevifolin[Geranium]C10726CCG-38702CHEBI:10070CHEMBL450288CTK3J0177CTK8I8351D2683DTXSID10237981DivK1c_006809EINECS 201-978-3Ethanone, 1-(2-hydroxy-4,6-dimethoxyphenyl)-FBUBVLUPUDBFME-UHFFFAOYSA-NFCH1116672FT-0612544I14-19971KB-146755KBio1_001753KBio2_001057KBio2_003625KBio2_006193KBio3_001201KBioGR_002137KBioSS_001057KS-000012GKMCULE-4292389127MFCD00017243MLS002207182MolPort-001-762-282NCGC00095824-01NCGC00095824-02NSC17392OR22374Phloracetophenone dimethyl etherPhloroacetophenone 2,4-dimethyl etherRTR-030636SBB071509SC-69796SCHEMBL10339420SCHEMBL44708SDCCGMLS-0066937.P001SMR001306755SPBio_000566SPECTRUM200441SR-05000002434SR-05000002434-1ST098711ST24037116ST5308751SpecPlus_000713Spectrum2_000463Spectrum3_000181Spectrum4_001499Spectrum5_000237Spectrum_000577TR-030636TRA0050729UNII-Z8RSY5TZPAXanthoxylineZ8RSY5TZPAZB006545ZINC00157077ZINC157077ZX-AT021196
Cross References
Trusted external identifiers retained for this final record.
Cas
90-24-4
Hit
C0488
Herb
HBIN018829HBIN048468
Npass
NPC305518NPC72924
Tcmid
22762260232236
Tcmsp
MOL005072
Sym Map
SMIT00223SMIT18237
Tcm Id
15996160551616216561174042131961229095
Pub Chem
66654
Tcmbank
TCMBANKIN041439TCMBANKIN054354TCMBANKIN058924
Etcm Ingredient
BrevifolinXanthoxylin
Itcmdb Generated
ITX-INGREDIENT-0148C95822DAITX-INGREDIENT-1436C3D02300ITX-INGREDIENT-5F0186FF8481ITX-INGREDIENT-73C3D4CE8F3CITX-INGREDIENT-A195C76B19D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23592
Jx
3.19213
Jy
3.39355
Bic
0.77601
Cic
0.57142
Phi
3.35017
Sic
0.84991
Log D
1.294
Sc 0
14
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
1.295
Chi 0
10.7152
Chi 1
6.59575
Chi 2
5.71265
In Ch I
InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
Mol Wt
196.202
Pmi X
74.4078
Cas Id
90-24-4
Energy
20.36
Sc 3 C
5
Sc 3 P
24
Smiles
CC(=O)C1=C(C=C(C=C1OC)OC)Oc1(OC([H])([H])[H])c(C(C([H])([H])[H])=O)c(O[H])c([H])c(OC([H])([H])[H])c1[H]
Zagreb
66
Chi 3 C
1.05093
Chi 3 P
4.41412
Chi V 0
8.32665
Chi V 1
4.05717
Chi V 2
2.77996
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
2.75
Mol Log P
1.612
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
51.081
Chi 3 Ch
0
Dipole X
0.72737
Dipole Y
0.02956
Dipole Z
-0.00003
Iac Mean
1.46048
In Ch Ikey
FBUBVLUPUDBFME-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.19380627.1938063127.194
Suppress
0
Tcm Name
乌桕木根皮;马疯木;艾纳香;短叶绢蒿;青蒿青果
Admet Bbb
-0.64
Chi V 3 C
0.35607
Chi V 3 P
1.86254
Es Sum D O
11.164
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
3
Hbd Count
1
Iac Total
37.9726
Jurs Rasa
0.70039
Jurs Rncg
0.26591
Jurs Rncs
10.2001
Jurs Rpcg
0.28165
Jurs Rpcs
2.17684
Jurs Rpsa
0.2996
Jurs Sasa
356.911
Jurs Tasa
249.98
Jurs Tpsa
106.932
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
57.6316
Shadow Xz
30.0262
Shadow Yz
24.7688
Shadow Nu
3.17157
Tcm Name2
QING GUOWU JIU MU GEN PI;MA FENG MU;AI NA XIANG;DUAN YE JUAN HAO
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/9007.mol2/TCM_database/2007_3d_all/02602.mol2
Reference
6, 658660
Chi V 3 Ch
0
Dipole Mag
0.72797
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
9.523
Es Sum Ss O
9.89
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8483
Kappa 2 Am
4.32347
Kappa 3 Am
2.18574
Num Hdonors
1
Num Chains
5
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
2.926
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.806
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.249
Es Sum S Ch3
4.27
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-39.063
Jurs Dpsa 3
44.6587
Jurs Fnsa 1
0.55472
Jurs Fnsa 2
-0.75091
Jurs Fnsa 3
-0.10043
Jurs Fpsa 1
0.44527
Jurs Fpsa 2
0.26019
Jurs Fpsa 3
0.0247
Jurs Pnsa 1
197.987
Jurs Pnsa 2
-268.008
Jurs Pnsa 3
-35.8416
Jurs Ppsa 1
158.924
Jurs Ppsa 3
8.81715
Jurs Wnsa 1
70.6639
Jurs Wnsa 2
-95.6551
Jurs Wnsa 3
-12.7923
Jurs Wpsa 1
56.7219
Jurs Wpsa 3
3.14694
Num Pi Bonds
0
Tcm Name En
Chinese Tallowtree Bark;Manchi neel ;Balsamiferous Blumea;Shortleaf Wormwood*Olive
Admet Psa 2 D
55.976
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
2
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
4
Num H Donors
1
Admet Alog P98
1.295
Admet Ext Ppb
-4.14073
Drug Likeness
0.746
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
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
4
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
1.92599
Shadow Xyfrac
0.58655
Shadow Xzfrac
0.81893
Shadow Yzfrac
0.79951
Strain Energy
19.45
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
196.074
Molecular Sasa
374.527
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7836
Shadow Ylength
9.11147
Shadow Zlength
3.40007
Admet Bbb Level
3
Isomeric Smiles
CC(=O)C1=C(C=C(C=C1OC)OC)O
Molecular Savol
329.069
Molecule Weight
196.22
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.23665
Admet Solubility
-1.68
Canonical Smiles
CC(=O)C1=C(C=C(C=C1OC)OC)O
Herb Alias Names
Xanthoxylin90-24-4Xanthoxyline2'-Hydroxy-4',6'-dimethoxyacetophenone1-(2-Hydroxy-4,6-dimethoxyphenyl)ethanone2-Hydroxy-4,6-dimethoxyacetophenone1-(2-Hydroxy-4,6-dimethoxyphenyl)ethan-1-oneBrevifolin (Zanthoxylum)Brevifolin (VAN)
Minimized Energy
0.91
Molecular Weight
196.070248.030
Molecular Volume
160.52
Molecular Weight
196.2
Molecule Formula
C12H8O6
Num Macro Chains
0
Molecular Formula
C10H12O4C12H8O6
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.66
Admet Ext Hepatotoxic
-0.290805
Admet Unknown Alog P98
0
Molecular Surface Area
219.94
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.243
Admet Ext Ppb Applicability#Md
9.88831
Fda Maximum Daily Dose (Fdamdd)
0.1080.163
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0628
Admet Ext Ppb Applicability#Mdpvalue
0.92819
Molecular Fractional Polar Surface Area
0.253
Admet Ext Hepatotoxic Applicability#Md
12.5208
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000023
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000017
Quantitative Estimate Of Drug Likeness（Qed）
0.6010.746