Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 674
- Core Entity Id
- 3941
- Source Entity Count
- 1
- Preferred Name
- Gazarin
- Name En
- Pubchem Id
- 20525
- Smiles Canonical
- COC1=CC(=C(C=C1C=O)OC)OC
- Molecular Formula
- C10H12O4
- Molecular Weight
- 196.2020
- Inchikey
- IAJBQAYHSQIQRE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
- Isomeric Smiles
- COC1=CC(=C(C=C1C=O)OC)OC
- Cas Id
- 14374-62-0
- Ob Score
- 74.6310
- Mol Logp
- 1.5249
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6850
- Polar Surface Area
- 44.7600
- Molecular Volume
- 159.1500
- Alogp
- 1.5400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4,5-trimethoxybenzaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4,5-trimethoxybenzaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gazarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gazarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gazarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gazarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
132152_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
14374-62-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
14374-62-0
Role
alias
Source
HERB_v2
Preferred
No
Name
14374-62-0
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-TRIMETHOXYBENZALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,5-TRIMETHOXYBENZALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5-Trimethoxy-benzaldehyd
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-Trimethoxybenzaldehyde, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-Trimethoxybenzaldehyde, 9CI, 8CI
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-Trimethoxybenzaldehyde, Vetec(TM) reagent grade, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-Trimethoxybenzaldheyde
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-trimethoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Trimethoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3,4, 6-Trimethoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,6-Trimethoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,6-Trimethoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-Trimethoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-02715 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4460-86-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4460-86-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4460-86-0
Role
alias
Source
TCMBank
Preferred
No
Name
4CA-0107
Role
alias
Source
TCMBank
Preferred
No
Name
60T860
Role
alias
Source
TCMBank
Preferred
No
Name
92133_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A26620
Role
alias
Source
TCMBank
Preferred
No
Name
AB1004251
Role
alias
Source
TCMBank
Preferred
No
Name
AC-4247
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2GG7
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q490G
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1ADV9
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36671
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-19817
Role
alias
Source
TCMBank
Preferred
No
Name
AK-81441
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS BBS-00003175
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119399
Role
alias
Source
TCMBank
Preferred
No
Name
AN-12166
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-30143
Role
alias
Source
TCMBank
Preferred
No
Name
AP-065/41884113
Role
alias
Source
TCMBank
Preferred
No
Name
AS02818
Role
alias
Source
TCMBank
Preferred
No
Name
Acrolein(Propenal)
Role
alias
Source
TCMBank
Preferred
No
Name
Asaraldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Asaraldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Asaraldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asaraldehyde (Asaronaldehyde)
Role
alias
Source
TCMBank
Preferred
No
Name
Asaronaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Asaronaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Asaronaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asarylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Asarylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Asarylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asarylaldehyde, NSC 89299
Role
alias
Source
TCMBank
Preferred
No
Name
Asarylaldehyde, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Azarylaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azarylaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Azarylaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
BBL011033
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-1446
Role
alias
Source
TCMBank
Preferred
No
Name
BCP0726000304
Role
alias
Source
TCMBank
Preferred
No
Name
BCP9000230
Role
alias
Source
TCMBank
Preferred
No
Name
BCPP000436
Role
alias
Source
TCMBank
Preferred
No
Name
BG00603133
Role
alias
Source
TCMBank
Preferred
No
Name
BG01511388
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K88219015-001-02-5
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1951403
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001639
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, 2,4,5-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 2,4,5-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, 2,4,5-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CAS-4460-86-0
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38657
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1296
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:113543
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1164301
Role
alias
Source
TCMBank
Preferred
No
Name
CS-6035
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1D6156
Role
alias
Source
TCMBank
Preferred
No
Name
DB-051236
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_2217
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_22217
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_76523
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID1022217
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 224-713-3
Role
alias
Source
TCMBank
Preferred
No
Name
F2190-0582
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0609813
Role
alias
Source
TCMBank
Preferred
No
Name
Gazarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gazarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gazarin
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1922P08
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268O16
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3656M12
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 4502
Role
alias
Source
TCMBank
Preferred
No
Name
HY-100580
Role
alias
Source
TCMBank
Preferred
No
Name
I01-1219
Role
alias
Source
TCMBank
Preferred
No
Name
IAJBQAYHSQIQRE-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
K-8969
Role
alias
Source
TCMBank
Preferred
No
Name
KB-85563
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001298
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003866
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006434
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001139
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002238
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001298
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000KKZ
Role
alias
Source
TCMBank
Preferred
No
Name
KSC236C5N
Role
alias
Source
TCMBank
Preferred
No
Name
LABOTEST-BB LT00926884
Role
alias
Source
TCMBank
Preferred
No
Name
LABOTEST-BB LT03330935
Role
alias
Source
TCMBank
Preferred
No
Name
LABOTEST-BB LT03381259
Role
alias
Source
TCMBank
Preferred
No
Name
LS-1267
Role
alias
Source
TCMBank
Preferred
No
Name
LS10199
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7174618286
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00003312
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002473312
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002695891
Role
alias
Source
TCMBank
Preferred
No
Name
MLS006011864
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-871-193
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091253-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091253-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091253-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091253-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091253-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091253-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091253-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C61632
Role
alias
Source
TCMBank
Preferred
No
Name
NDU8J2Q00D
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-89299
Role
alias
Source
TCMBank
Preferred
No
Name
PARAGOS 530447
Role
alias
Source
TCMBank
Preferred
No
Name
PS-6109
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem8263
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100162
Role
alias
Source
TCMBank
Preferred
No
Name
RP25437
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-017129
Role
alias
Source
TCMBank
Preferred
No
Name
SBB040214
Role
alias
Source
TCMBank
Preferred
No
Name
SC-04555
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL333451
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066425.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112148
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000571
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM200208
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002433
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002433-1
Role
alias
Source
TCMBank
Preferred
No
Name
ST093686
Role
alias
Source
TCMBank
Preferred
No
Name
ST2415708
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213363
Role
alias
Source
TCMBank
Preferred
No
Name
STK802187
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000386
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000170
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001759
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000618
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000818
Role
alias
Source
TCMBank
Preferred
No
Name
TIMTEC-BB SBB040214
Role
alias
Source
TCMBank
Preferred
No
Name
TL806230
Role
alias
Source
TCMBank
Preferred
No
Name
TR-017129
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0030137
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_400070
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-NDU8J2Q00D
Role
alias
Source
TCMBank
Preferred
No
Name
ZB010841
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00336939
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC336939
Role
alias
Source
TCMBank
Preferred
No
Name
s2531
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,5-trihydroxybenzaldehyde,9ci; 2,4,5-tri-me ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鹤虱风;南鹤虱;欧细辛;海风藤;白菖;荜澄茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE SHI FENG;NAN HE SHI;OU XI XIN;HAI FENG TENG;BAI CHANG;BI CHENG QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wild Carrot;Wild Carrot Fruit;Asarabacca;Kadsura Pepper;Drug Sweetflag;Cubeba Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,5-trimethoxybenzaldehyde132152_ALDRICH14374-62-02,4,5-Trimethoxy-benzaldehyd2,4,5-Trimethoxybenzaldehyde, 98%2,4,5-Trimethoxybenzaldehyde, 9CI, 8CI2,4,5-Trimethoxybenzaldehyde, Vetec(TM) reagent grade, 98%2,4,5-Trimethoxybenzaldheyde2,5-Trimethoxybenzaldehyde3,4, 6-Trimethoxybenzaldehyde3,4,6-Trimethoxybenzaldehyde3,6-Trimethoxybenzaldehyde4-08-00-02715 (Beilstein Handbook Reference)4460-86-04CA-010760T86092133_FLUKAA26620AB1004251AC-4247AC1L2GG7AC1Q490GACMC-1ADV9AI3-36671AJ-19817AK-81441AKOS BBS-00003175AKOS000119399AN-12166ANW-30143AP-065/41884113AS02818Acrolein(Propenal)AsaraldehydeAsaraldehyde (Asaronaldehyde)AsaronaldehydeAsarylaldehydeAsarylaldehyde, NSC 89299Asarylaldehyde, analytical standardAzarylaldehydeBBL011033BB_SC-1446BCP0726000304BCP9000230BCPP000436BG00603133BG01511388BRD-K88219015-001-02-5BRN 1951403BSPBio_001639Benzaldehyde, 2,4,5-trimethoxy-CAS-4460-86-0CCG-38657CCRIS 1296CHEBI:113543CHEMBL1164301CS-6035CTK1D6156DB-051236DSSTox_CID_2217DSSTox_GSID_22217DSSTox_RID_76523DTXSID1022217EINECS 224-713-3F2190-0582FT-0609813HMS1922P08HMS2268O16HMS3656M12HSDB 4502HY-100580I01-1219IAJBQAYHSQIQRE-UHFFFAOYSA-NInChI=1/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3HK-8969KB-85563KBio2_001298KBio2_003866KBio2_006434KBio3_001139KBioGR_002238KBioSS_001298KS-00000KKZKSC236C5NLABOTEST-BB LT00926884LABOTEST-BB LT03330935LABOTEST-BB LT03381259LS-1267LS10199MCULE-7174618286MFCD00003312MLS002473312MLS002695891MLS006011864MolPort-000-871-193NCGC00091253-01NCGC00091253-02NCGC00091253-03NCGC00091253-04NCGC00091253-05NCGC00091253-06NCGC00091253-07NCI-C61632NDU8J2Q00DNSC-89299PARAGOS 530447PS-6109PubChem8263Q-100162RP25437RTR-017129SBB040214SC-04555SCHEMBL333451SDCCGMLS-0066425.P001SMR000112148SPBio_000571SPECTRUM200208SR-05000002433SR-05000002433-1ST093686ST2415708ST5213363STK802187Spectrum2_000386Spectrum3_000170Spectrum4_001759Spectrum5_000618Spectrum_000818TIMTEC-BB SBB040214TL806230TR-017129TRA0030137Tox21_400070UNII-NDU8J2Q00DZB010841ZINC00336939ZINC336939s25312,4,5-trihydroxybenzaldehyde,9ci; 2,4,5-tri-me ether鹤虱风;南鹤虱;欧细辛;海风藤;白菖;荜澄茄HE SHI FENG;NAN HE SHI;OU XI XIN;HAI FENG TENG;BAI CHANG;BI CHENG QIEWild Carrot;Wild Carrot Fruit;Asarabacca;Kadsura Pepper;Drug Sweetflag;Cubeba Pepper
Cross References
Trusted external identifiers retained for this final record.
Cas
14374-62-04460-86-0
Herb
HBIN004232HBIN017027HBIN017035HBIN027393HBIN004229
Npass
NPC157944NPC39707
Tcmid
18402463733772
Tcmsp
MOL003554
Sym Map
SMIT02221SMIT05609SMIT14391
Tcm Id
1224312244122451224665948912
Pub Chem
20525
Tcmbank
TCMBANKIN061711TCMBANKIN026196TCMBANKIN050800
Itcmdb Generated
ITX-INGREDIENT-5E278886755A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64559
Jx
3.10157
Jy
3.32685
Bic
0.63444
Cic
1.16176
Phi
3.76162
Sic
0.69486
Log D
1.54
Sc 0
14
Sc 1
14
Sc 2
18
Type
Other ingredients
Alog P
1.54
Chi 0
10.552
Chi 1
6.76108
Chi 2
5.14471
In Ch I
InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
Mol Wt
196.202
Pmi X
79.8158
Energy
14.91
Sc 3 C
4
Sc 3 P
24
Smiles
COC1=CC(=C(C=C1C=O)OC)OC
Zagreb
64
Chi 3 C
0.66666
Chi 3 P
4.64184
Chi V 0
8.36504
Chi V 1
4.01619
Chi V 2
2.56699
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
2.75
Mol Log P
1.5249
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
52.038
Chi 3 Ch
0
Dipole X
0.04879
Dipole Y
-1.2
Dipole Z
8e-05
Iac Mean
1.46048
In Ch Ikey
IAJBQAYHSQIQRE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
74.63174.63112774.63112701
Suppress
0
Tcm Name
鹤虱风;南鹤虱;欧细辛;海风藤;白菖;荜澄茄
Admet Bbb
-0.376
Chi V 3 C
0.26011
Chi V 3 P
1.86286
Es Sum D O
10.677
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
4
Hbd Count
0
Iac Total
37.9726
Jurs Rasa
0.76284
Jurs Rncg
0.25714
Jurs Rncs
2.36949
Jurs Rpcg
0.24193
Jurs Rpcs
8.4145
Jurs Rpsa
0.23715
Jurs Sasa
358.723
Jurs Tasa
273.649
Jurs Tpsa
85.074
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
57.5964
Shadow Xz
25.0184
Shadow Yz
24.6796
Shadow Nu
2.70832
Tcm Name2
HE SHI FENG;NAN HE SHI;OU XI XIN;HAI FENG TENG;BAI CHANG;BI CHENG QIE
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/659.mol2
Reference
6, 900, 1521, 2537
Chi V 3 Ch
0
Dipole Mag
1.20098
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
0
Es Sum Ss O
15.107
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8483
Kappa 2 Am
4.85446
Kappa 3 Am
2.18574
Num Hdonors
0
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
3.187
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.952
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.709
Es Sum Dss C
0
Es Sum S Ch3
4.532
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
154.278
Jurs Dpsa 3
43.3199
Jurs Fnsa 1
0.28496
Jurs Fnsa 2
-0.3862
Jurs Fnsa 3
-0.07764
Jurs Fpsa 1
0.71503
Jurs Fpsa 2
0.45009
Jurs Fpsa 3
0.04312
Jurs Pnsa 1
102.222
Jurs Pnsa 2
-138.536
Jurs Pnsa 3
-27.8489
Jurs Ppsa 1
256.501
Jurs Ppsa 3
15.471
Jurs Wnsa 1
36.6696
Jurs Wnsa 2
-49.6962
Jurs Wnsa 3
-9.99005
Jurs Wpsa 1
92.0128
Jurs Wpsa 3
5.5498
Num Pi Bonds
0
Tcm Name En
Wild Carrot;Wild Carrot Fruit;Asarabacca;Kadsura Pepper;Drug Sweetflag;Cubeba Pepper
Admet Psa 2 D
44.091
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
0
Es Count Ss O
3
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
0
Admet Alog P98
1.54
Admet Ext Ppb
-1.89838
Drug Likeness
0.685
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
1
Es Count Dss C
0
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
1.92063
Shadow Xyfrac
0.69102
Shadow Xzfrac
0.79905
Shadow Yzfrac
0.80193
Strain Energy
16.97
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
383.834
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.20855
Shadow Ylength
9.05125
Shadow Zlength
3.40009
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=C(C=C1C=O)OC)OC
Molecular Savol
337.721
Molecule Weight
196.22
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.7342
Admet Solubility
-2.164
Canonical Smiles
COC1=CC(=C(C=C1C=O)OC)OC
Herb Alias Names
4460-86-0AsaraldehydeAsarylaldehydeAsaronaldehydeAzarylaldehydeBenzaldehyde, 2,4,5-trimethoxy-Gazarin3,4,6-Trimethoxybenzaldehyde14374-62-0
Minimized Energy
-2.06
Molecular Volume
159.15
Molecular Weight
196.2
Molecule Formula
C10H12O4
Num Macro Chains
0
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.932
Admet Ext Hepatotoxic
-5.39855
Admet Unknown Alog P98
0
Molecular Surface Area
223.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
44.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.16
Admet Ext Ppb Applicability#Md
8.05363
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4132
Admet Ext Ppb Applicability#Mdpvalue
0.999982
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
7.92672
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000113
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.904317