Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3399
- Core Entity Id
- 6964
- Source Entity Count
- 1
- Preferred Name
- Veratral
- Name En
- Pubchem Id
- 8419
- Smiles Canonical
- COC1=C(C=C(C=C1)C=O)OC
- Molecular Formula
- C9H10O3
- Molecular Weight
- 166.1760
- Inchikey
- WJUFSDZVCOTFON-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C=O)OC
- Cas Id
- Ob Score
- 29.0088
- Mol Logp
- 1.5163
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6380
- Polar Surface Area
- 35.5300
- Molecular Volume
- 133.4200
- Alogp
- 1.5560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-dimethoxy
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dimethoxy
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dimethoxy
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Veratral
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Veratral
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Veratral
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
120-14-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
120-14-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dimethoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dimethoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dimethoxy
Role
alias
Source
TCMBank
Preferred
No
Name
4-O-Methylvanillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-O-Methylvanillin
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 3,4-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 3,4-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylvanillin
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylvanillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
VERATRALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
VERATRALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillin methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanillin methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratral
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veratral
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratric aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratric aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Veratrum aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Veratrum aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
蓬子菜;手掌参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PENG ZI CAI;SHOU ZHANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yel low Bedstraw ;Conic Gymnadenia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3, 4-dimethoxybenzaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
107052-EP2295423A1
Role
alias
Source
TCMBank
Preferred
No
Name
107052-EP2298744A2
Role
alias
Source
TCMBank
Preferred
No
Name
107052-EP2374783A1
Role
alias
Source
TCMBank
Preferred
No
Name
107052-EP2377841A1
Role
alias
Source
TCMBank
Preferred
No
Name
143758_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-DIMETHOXYBENZALDEHHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxy benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxybenzaldehyde (Verapamil Related Compound E - USP), Pharmaceutical Secondary Standard
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxybenzaldehyde, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-Dimethoxybenzenecarbonal
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dimethoxybenzaidehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dimethoxybenzaldehyde (veratraldehyde)
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dimethoxybenzaldeyde
Role
alias
Source
TCMBank
Preferred
No
Name
4,3-dimethoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dimethoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-01765 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0811
Role
alias
Source
TCMBank
Preferred
No
Name
94860_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AB1000043
Role
alias
Source
TCMBank
Preferred
No
Name
AC-10201
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1QYK
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q46T0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q4FDU
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209a6e
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-051072
Role
alias
Source
TCMBank
Preferred
No
Name
ACT06905
Role
alias
Source
TCMBank
Preferred
No
Name
AH-034/32845024
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-08099
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-13584
Role
alias
Source
TCMBank
Preferred
No
Name
AK-46721
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS BBS-00003208
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000118989
Role
alias
Source
TCMBank
Preferred
No
Name
AM20050100
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22815
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-17460
Role
alias
Source
TCMBank
Preferred
No
Name
AS-11996
Role
alias
Source
TCMBank
Preferred
No
Name
AS02987
Role
alias
Source
TCMBank
Preferred
No
Name
BBL010373
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-2052
Role
alias
Source
TCMBank
Preferred
No
Name
BC622797
Role
alias
Source
TCMBank
Preferred
No
Name
BR-46721
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0473899
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, 3,4-dimethoxy-veratraldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde,4-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
C02201
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-120-14-9
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6285
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17098
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1088937
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-01437
Role
alias
Source
TCMBank
Preferred
No
Name
CM13990
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W019906
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H5284
Role
alias
Source
TCMBank
Preferred
No
Name
Certified Reference Material
Role
alias
Source
TCMBank
Preferred
No
Name
D0507
Role
alias
Source
TCMBank
Preferred
No
Name
DB-014213
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_6285
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_26285
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_78087
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID7026285
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-373-2
Role
alias
Source
TCMBank
Preferred
No
Name
F2190-0618
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3109
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3109
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0600118
Role
alias
Source
TCMBank
Preferred
No
Name
I01-2283
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-28345
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000AZ9
Role
alias
Source
TCMBank
Preferred
No
Name
KSC175E8J
Role
alias
Source
TCMBank
Preferred
No
Name
LABOTEST-BB LT00235863
Role
alias
Source
TCMBank
Preferred
No
Name
LABOTEST-BB LT03331050
Role
alias
Source
TCMBank
Preferred
No
Name
LS-628
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1202068347
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00003363
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-871-214
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091642-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091642-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091642-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257217-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259115-01
Role
alias
Source
TCMBank
Preferred
No
Name
NE10275
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 24521
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-8500
Role
alias
Source
TCMBank
Preferred
No
Name
OTAVA-BB 1180632
Role
alias
Source
TCMBank
Preferred
No
Name
Protocatechualdehyde dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Protocatechuecaldehyde dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Protocatechuic aldehyde dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem8238
Role
alias
Source
TCMBank
Preferred
No
Name
RP22905
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-010113
Role
alias
Source
TCMBank
Preferred
No
Name
SBB040236
Role
alias
Source
TCMBank
Preferred
No
Name
SC-00570
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL25202
Role
alias
Source
TCMBank
Preferred
No
Name
ST2410267
Role
alias
Source
TCMBank
Preferred
No
Name
ST45169641
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213394
Role
alias
Source
TCMBank
Preferred
No
Name
STK188425
Role
alias
Source
TCMBank
Preferred
No
Name
TC-010113
Role
alias
Source
TCMBank
Preferred
No
Name
TIMTEC-BB SBB040236
Role
alias
Source
TCMBank
Preferred
No
Name
TL806334
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0003531
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201566
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303074
Role
alias
Source
TCMBank
Preferred
No
Name
UI88P68JZD
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-UI88P68JZD
Role
alias
Source
TCMBank
Preferred
No
Name
VERATRYLALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
Verapamil Impurity G
Role
alias
Source
TCMBank
Preferred
No
Name
Verapamil Related Compound E, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Veratraldehyde, >=98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Veratrumaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
W-108485
Role
alias
Source
TCMBank
Preferred
No
Name
W310905_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WJUFSDZVCOTFON-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: VHR CO1 DO1
Role
alias
Source
TCMBank
Preferred
No
Name
ZB006061
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00155456
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC155456
Role
alias
Source
TCMBank
Preferred
No
Name
bmse010220
Role
alias
Source
TCMBank
Preferred
No
Name
p-Veratric aldehyde
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4-dimethoxy120-14-93,4-Dimethoxybenzaldehyde4-O-MethylvanillinBenzaldehyde, 3,4-dimethoxy-MethylvanillinVERATRALDEHYDEVanillin methyl etherVeratric aldehydeVeratrum aldehyde蓬子菜;手掌参PENG ZI CAI;SHOU ZHANG SHENYel low Bedstraw ;Conic Gymnadenia3, 4-dimethoxybenzaldehyde107052-EP2295423A1107052-EP2298744A2107052-EP2374783A1107052-EP2377841A1143758_ALDRICH3,4-DIMETHOXYBENZALDEHHYDE3,4-Dimethoxy benzaldehyde3,4-Dimethoxybenzaldehyde (Verapamil Related Compound E - USP), Pharmaceutical Secondary Standard3,4-Dimethoxybenzaldehyde, 99%3,4-Dimethoxybenzenecarbonal3,4-dimethoxybenzaidehyde3,4-dimethoxybenzaldehyde (veratraldehyde)3,4-dimethoxybenzaldeyde4,3-dimethoxybenzaldehyde4,5-dimethoxybenzaldehyde4-08-00-01765 (Beilstein Handbook Reference)4CN-081194860_FLUKAAB1000043AC-10201AC1L1QYKAC1Q46T0AC1Q4FDUACMC-209a6eACN-051072ACT06905AH-034/32845024AI3-08099AJ-13584AK-46721AKOS BBS-00003208AKOS000118989AM20050100AN-22815ANW-17460AS-11996AS02987BBL010373BB_NC-2052BC622797BR-46721BRN 0473899Benzaldehyde, 3,4-dimethoxy-veratraldehydeBenzaldehyde,4-dimethoxy-C02201CAS-120-14-9CCRIS 6285CHEBI:17098CHEMBL1088937CJ-01437CM13990CS-W019906CTK0H5284Certified Reference MaterialD0507DB-014213DSSTox_CID_6285DSSTox_GSID_26285DSSTox_RID_78087DTXSID7026285EINECS 204-373-2F2190-0618FEMA 3109FEMA No. 3109FT-0600118I01-2283InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2HKB-28345KS-00000AZ9KSC175E8JLABOTEST-BB LT00235863LABOTEST-BB LT03331050LS-628MCULE-1202068347MFCD00003363MolPort-000-871-214NCGC00091642-01NCGC00091642-02NCGC00091642-03NCGC00257217-01NCGC00259115-01NE10275NSC 24521NSC-8500OTAVA-BB 1180632Protocatechualdehyde dimethyl etherProtocatechuecaldehyde dimethyl etherProtocatechuic aldehyde dimethyl etherPubChem8238RP22905RTC-010113SBB040236SC-00570SCHEMBL25202ST2410267ST45169641ST5213394STK188425TC-010113TIMTEC-BB SBB040236TL806334TRA0003531Tox21_201566Tox21_303074UI88P68JZDUNII-UI88P68JZDVERATRYLALDEHYDEVerapamil Impurity GVerapamil Related Compound E, United States Pharmacopeia (USP) Reference StandardVeratraldehyde, >=98%, FGVeratrumaldehydeW-108485W310905_ALDRICHWJUFSDZVCOTFON-UHFFFAOYSA-NWLN: VHR CO1 DO1ZB006061ZINC00155456ZINC155456bmse010220p-Veratric aldehyde
Cross References
Trusted external identifiers retained for this final record.
Cas
120-14-9
Herb
HBIN007427HBIN047806HBIN007429HBIN035461HBIN047807
Npass
NPC295317
Tcmid
1479740408
Tcmsp
MOL004023
Sym Map
SMIT06008SMIT16746
Tcm Id
194001940124194
Pub Chem
8419
Tcmbank
TCMBANKIN004273TCMBANKIN056652TCMBANKIN061474
Etcm Ingredient
Methylvanillin
Itcmdb Generated
ITX-INGREDIENT-81704088969EITX-INGREDIENT-967BA471269B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91829
Jx
2.96416
Jy
3.14129
Bic
0.72957
Cic
0.66666
Phi
2.96185
Sic
0.81403
Log D
1.556
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
1.556
Chi 0
8.97469
Chi 1
5.81239
Chi 2
4.42398
In Ch I
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
Mol Wt
166.176
Pmi X
50.3786
Energy
15.61
Sc 3 C
3
Sc 3 P
19
Smiles
c1(C([H])=O)c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c1[H]
Zagreb
54
Chi 3 C
0.53745
Chi 3 P
3.87456
Chi V 0
7.03414
Chi V 1
3.48715
Chi V 2
2.23227
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
2.49307
Mol Log P
1.5163
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
45.575
Chi 3 Ch
0
Dipole X
1.60361
Dipole Y
1.61127
Dipole Z
-0.00047
Iac Mean
1.43654
In Ch Ikey
WJUFSDZVCOTFON-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.0088157829.009
Suppress
0
Tcm Name
蓬子菜;手掌参
Admet Bbb
-0.229
Chi V 3 C
0.21407
Chi V 3 P
1.54367
Es Sum D O
10.377
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
3
Hbd Count
0
Iac Total
31.604
Jurs Rasa
0.74482
Jurs Rncg
0.31889
Jurs Rncs
5.60353
Jurs Rpcg
0.3242
Jurs Rpcs
11.2758
Jurs Rpsa
0.25517
Jurs Sasa
327.515
Jurs Tasa
243.941
Jurs Tpsa
83.574
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
50.0224
Shadow Xz
28.1443
Shadow Yz
22.4014
Shadow Nu
3.02213
Tcm Name2
PENG ZI CAI;SHOU ZHANG SHEN
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/5899.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.27328
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
9.989
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.9025
Kappa 2 Am
3.99239
Kappa 3 Am
1.91106
Num Hdonors
0
Num Chains
3
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
5.002
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.775
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.765
Es Sum Dss C
0
Es Sum S Ch3
3.088
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
32.3586
Jurs Dpsa 3
41.0136
Jurs Fnsa 1
0.45059
Jurs Fnsa 2
-0.48977
Jurs Fnsa 3
-0.08839
Jurs Fpsa 1
0.5494
Jurs Fpsa 2
0.25361
Jurs Fpsa 3
0.03683
Jurs Pnsa 1
147.578
Jurs Pnsa 2
-160.404
Jurs Pnsa 3
-28.9479
Jurs Ppsa 1
179.937
Jurs Ppsa 3
12.0657
Jurs Wnsa 1
48.3342
Jurs Wnsa 2
-52.5348
Jurs Wnsa 3
-9.4809
Jurs Wpsa 1
58.9322
Jurs Wpsa 3
3.95169
Num Pi Bonds
0
Tcm Name En
Yel low Bedstraw ;Conic Gymnadenia
Admet Psa 2 D
35.16
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
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
3
Num H Donors
0
Admet Alog P98
1.556
Admet Ext Ppb
-0.313386
Drug Likeness
0.638
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
1
Es Count Dss C
0
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
1.82363
Shadow Xyfrac
0.58836
Shadow Xzfrac
0.80555
Shadow Yzfrac
0.79629
Strain Energy
17.14
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
347.648
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2755
Shadow Ylength
8.27388
Shadow Zlength
3.40009
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=C1)C=O)OC
Molecular Savol
306.903
Molecule Weight
166.19
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.06792
Admet Solubility
-2.097
Canonical Smiles
COC1=C(C=C(C=C1)C=O)OC
Herb Alias Names
3,4-DimethoxybenzaldehydeVERATRALDEHYDE120-14-9Veratric aldehydeMethylvanillinBenzaldehyde, 3,4-dimethoxy-Vanillin methyl etherVeratral4-O-MethylvanillinVeratrum aldehyde
Minimized Energy
-1.53
Molecular Weight
166.060
Molecular Volume
133.42
Molecular Weight
0
Num Macro Chains
0
Molecular Formula
C9H10O3
Molecular Formula
C9H10O3
Molecular Formula
C9H10O3
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.853
Admet Ext Hepatotoxic
-11.6246
Admet Unknown Alog P98
0
Molecular Surface Area
187.91
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
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
7.74293
Fda Maximum Daily Dose (Fdamdd)
0.036
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9814
Admet Ext Ppb Applicability#Mdpvalue
0.999998
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
7.30269
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003069
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.985326
Quantitative Estimate Of Drug Likeness（Qed）
0.638