Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29632
- Core Entity Id
- 36120
- Source Entity Count
- 1
- Preferred Name
- Guaiacol
- Name En
- Pubchem Id
- 460
- Smiles Canonical
- COc1ccccc1O
- Molecular Formula
- C7H8O2
- Molecular Weight
- 124.1390
- Inchikey
- LHGVFZTZFXWLCP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
- Isomeric Smiles
- COC1=CC=CC=C1O
- Cas Id
- Ob Score
- 22.6454
- Mol Logp
- 1.4008
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6130
- Polar Surface Area
- 29.4600
- Molecular Volume
- 100.8400
- Alogp
- 1.5710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phenol,2-Methoxy
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methoxyphenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methoxyphenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methoxyphenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Guaiacol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Guaiacol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guaiacol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Guaiacol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenol,2-Methoxy
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenol,2-methoxy
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phenol,2-methoxy
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenol-2-methoxy
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
o-methoxy phenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
phenol-2-methoxy
Role
preferred
Source
TCMBank
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
月季花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
YUE JI HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Hydroxy-2-methoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
196981-EP2269977A2
Role
alias
Source
TCMBank
Preferred
No
Name
196981-EP2371803A1
Role
alias
Source
TCMBank
Preferred
No
Name
196981-EP2377843A1
Role
alias
Source
TCMBank
Preferred
No
Name
1990/5/1
Role
alias
Source
TCMBank
Preferred
No
Name
2-(methyloxy)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxyanisole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxyanisole
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxyanisole
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxyphenol, 98% 250g
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methoxyphenol, Catechol monomethyl ether, Pyrocatechol monomethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
2-methoxyl-4-vinylphenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-methoxyphenol (guaiacol)
Role
alias
Source
TCMBank
Preferred
No
Name
26638-03-9
Role
alias
Source
TCMBank
Preferred
No
Name
3-hydroxy-2-methoxyphenyl
Role
alias
Source
TCMBank
Preferred
No
Name
3JYG22FD73
Role
alias
Source
TCMBank
Preferred
No
Name
50880_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
6-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
6JKA7MAH9C
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2292227A2
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2295426A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2295427A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2305636A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2305683A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2308857A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2308861A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2311821A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2311839A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2314584A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2314589A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2316470A2
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2316832A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2316833A1
Role
alias
Source
TCMBank
Preferred
No
Name
7519-EP2316837A1
Role
alias
Source
TCMBank
Preferred
No
Name
8021-39-4
Role
alias
Source
TCMBank
Preferred
No
Name
90-05-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
90-05-1
Role
alias
Source
TCMBank
Preferred
No
Name
90-05-1
Role
alias
Source
HERB_v2
Preferred
No
Name
A843426
Role
alias
Source
TCMBank
Preferred
No
Name
AB00876226-06
Role
alias
Source
TCMBank
Preferred
No
Name
AB00876226_07
Role
alias
Source
TCMBank
Preferred
No
Name
AB1001888
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L19AA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q46B5
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-209784
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-05615
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-107096
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-63992
Role
alias
Source
TCMBank
Preferred
No
Name
AK114448
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000118831
Role
alias
Source
TCMBank
Preferred
No
Name
AN-17339
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-13634
Role
alias
Source
TCMBank
Preferred
No
Name
Anastil
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50240369
Role
alias
Source
TCMBank
Preferred
No
Name
Beechwood creosote
Role
alias
Source
TCMBank
Preferred
No
Name
Beechwood creosote (Fagus spp.)
Role
alias
Source
TCMBank
Preferred
No
Name
C01502
Role
alias
Source
TCMBank
Preferred
No
Name
C15572
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-8021-39-4
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-90-05-1
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-214035
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2943
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6004
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28591
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL13766
Role
alias
Source
TCMBank
Preferred
No
Name
CPD-400
Role
alias
Source
TCMBank
Preferred
No
Name
CS-D1347
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1A4914
Role
alias
Source
TCMBank
Preferred
No
Name
Catechol mono methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Certified Reference Material
Role
alias
Source
TCMBank
Preferred
No
Name
Creodon
Role
alias
Source
TCMBank
Preferred
No
Name
Creodon (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Creosote
Role
alias
Source
TCMBank
Preferred
No
Name
Creosote (wood tar)
Role
alias
Source
TCMBank
Preferred
No
Name
Creosote (wood)
Role
alias
Source
TCMBank
Preferred
No
Name
Creosote [JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Creosote, beechwood
Role
alias
Source
TCMBank
Preferred
No
Name
D00117
Role
alias
Source
TCMBank
Preferred
No
Name
D02JUW
Role
alias
Source
TCMBank
Preferred
No
Name
DB-024854
Role
alias
Source
TCMBank
Preferred
No
Name
DB11359
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_3113
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_23113
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_24853
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_76880
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_77552
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID0023113
Role
alias
Source
TCMBank
Preferred
No
Name
EBD2205193
Role
alias
Source
TCMBank
Preferred
No
Name
EC 201-964-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-964-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 232-419-1
Role
alias
Source
TCMBank
Preferred
No
Name
F2173-0425
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2532
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0626815
Role
alias
Source
TCMBank
Preferred
No
Name
G5502_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol (2-Methoxyphenol)
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol [JAN:NF]
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol [JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol, European Pharmacopoeia (EP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol, Pharmaceutical Secondary Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol, SAJ first grade, >=98.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol, United States Pharmacopeia (USP) Reference Standard
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol, Vetec(TM) reagent grade, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol, natural, >=99%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol, oxidation indicator
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiacol, puriss., 99%
Role
alias
Source
TCMBank
Preferred
No
Name
Guaiastil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Guaiastil
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaiastil
Role
alias
Source
TCMBank
Preferred
No
Name
Guaicol
Role
alias
Source
TCMBank
Preferred
No
Name
Guaicolina
Role
alias
Source
TCMBank
Preferred
No
Name
Guajacol
Role
alias
Source
TCMBank
Preferred
No
Name
Guajakol
Role
alias
Source
TCMBank
Preferred
No
Name
Guajakol [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Guajol
Role
alias
Source
TCMBank
Preferred
No
Name
Guasol
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2089D18
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2233P04
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3372N11
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3715E11
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 1979
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 4241
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxyanisole
Role
alias
Source
TCMBank
Preferred
No
Name
I01-6054
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
JZ3
Role
alias
Source
TCMBank
Preferred
No
Name
KB-30331
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000KSX
Role
alias
Source
TCMBank
Preferred
No
Name
KSC204S1J
Role
alias
Source
TCMBank
Preferred
No
Name
LHGVFZTZFXWLCP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-1906
Role
alias
Source
TCMBank
Preferred
No
Name
M0121
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5627336368
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002185
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001055375
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl Catechol
Role
alias
Source
TCMBank
Preferred
No
Name
Methylcatachol
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-871-969
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090827-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090827-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090827-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090827-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090827-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090827-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00090827-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00258688-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00260535-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-760376
Role
alias
Source
TCMBank
Preferred
No
Name
NSC3815
Role
alias
Source
TCMBank
Preferred
No
Name
Nat.Guaiacol
Role
alias
Source
TCMBank
Preferred
No
Name
O-Methyl catechol
Role
alias
Source
TCMBank
Preferred
No
Name
PS-3252
Role
alias
Source
TCMBank
Preferred
No
Name
Pharmakon1600-01506165
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 2-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, o-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrocatechol methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrocatechol monomethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Pyroguaiac acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyroguaiac acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pyroguaiac acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-100002
Role
alias
Source
TCMBank
Preferred
No
Name
RCRA waste number U051
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-028311
Role
alias
Source
TCMBank
Preferred
No
Name
SBB058681
Role
alias
Source
TCMBank
Preferred
No
Name
SC-18105
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL21626
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000059155
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000838056
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000838056-2
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000838056-3
Role
alias
Source
TCMBank
Preferred
No
Name
ST2410094
Role
alias
Source
TCMBank
Preferred
No
Name
ST50214385
Role
alias
Source
TCMBank
Preferred
No
Name
ST5214385
Role
alias
Source
TCMBank
Preferred
No
Name
STL281868
Role
alias
Source
TCMBank
Preferred
No
Name
STR03604
Role
alias
Source
TCMBank
Preferred
No
Name
TR-028311
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111031
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201136
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202990
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_400004
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3JYG22FD73
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-6JKA7MAH9C
Role
alias
Source
TCMBank
Preferred
No
Name
W253200_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QR BO1
Role
alias
Source
TCMBank
Preferred
No
Name
Wood creosote
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00001521
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC13512224
Role
alias
Source
TCMBank
Preferred
No
Name
a hydroxlyated aryl lignin fragment
Role
alias
Source
TCMBank
Preferred
No
Name
bmse000436
Role
alias
Source
TCMBank
Preferred
No
Name
bmse010027
Role
alias
Source
TCMBank
Preferred
No
Name
ghl.PD_Mitscher_leg0.900
Role
alias
Source
TCMBank
Preferred
No
Name
guaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
guaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
guaiacol
Role
alias
Source
TCMBank
Preferred
No
Name
guaiacol (liquid) extra pure
Role
alias
Source
TCMBank
Preferred
No
Name
guiacol
Role
alias
Source
TCMBank
Preferred
No
Name
methoxy phenol
Role
alias
Source
TCMBank
Preferred
No
Name
o-Guaiacol
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Guaiacol
Role
alias
Source
TCMBank
Preferred
No
Name
o-Guaiacol
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Guiacol
Role
alias
Source
TCMBank
Preferred
No
Name
o-Hydroxyanisole
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Hydroxyanisole
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Hydroxyanisole
Role
alias
Source
TCMBank
Preferred
No
Name
o-Methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
o-methoxy-Phenol
Role
alias
Source
TCMBank
Preferred
No
Name
ortho-Guaiacol
Role
alias
Source
TCMBank
Preferred
No
Name
orthomethoxyphenol
Role
alias
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
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Phenol,2-Methoxy2-MethoxyphenolPhenol-2-methoxyo-methoxy phenol当归月季花DANG GUIChinese AngelicaYUE JI HUA1-Hydroxy-2-methoxybenzene196981-EP2269977A2196981-EP2371803A1196981-EP2377843A11990/5/12-(methyloxy)phenol2-Hydroxyanisole2-Methoxyphenol, 98% 250g2-Methoxyphenol, Catechol monomethyl ether, Pyrocatechol monomethyl ether2-methoxyl-4-vinylphenol2-methoxyphenol (guaiacol)26638-03-93-hydroxy-2-methoxyphenyl3JYG22FD7350880_FLUKA6-methoxyphenol6JKA7MAH9C7519-EP2292227A27519-EP2295426A17519-EP2295427A17519-EP2305636A17519-EP2305683A17519-EP2308857A17519-EP2308861A17519-EP2311821A17519-EP2311839A17519-EP2314584A17519-EP2314589A17519-EP2316470A27519-EP2316832A17519-EP2316833A17519-EP2316837A18021-39-490-05-1A843426AB00876226-06AB00876226_07AB1001888AC1L19AAAC1Q46B5ACMC-209784AI3-05615AIDS-107096AJ-63992AK114448AKOS000118831AN-17339ANW-13634AnastilBDBM50240369Beechwood creosoteBeechwood creosote (Fagus spp.)C01502C15572CAS-8021-39-4CAS-90-05-1CCG-214035CCRIS 2943CCRIS 6004CHEBI:28591CHEMBL13766CPD-400CS-D1347CTK1A4914Catechol mono methyl etherCertified Reference MaterialCreodonCreodon (TN)CreosoteCreosote (wood tar)Creosote (wood)Creosote [JAN]Creosote, beechwoodD00117D02JUWDB-024854DB11359DSSTox_CID_3113DSSTox_GSID_23113DSSTox_GSID_24853DSSTox_RID_76880DSSTox_RID_77552DTXSID0023113EBD2205193EC 201-964-7EINECS 201-964-7EINECS 232-419-1F2173-0425FEMA No. 2532FT-0626815G5502_SIGMAGuaiacol (2-Methoxyphenol)Guaiacol (natural)Guaiacol [JAN:NF]Guaiacol [JAN]Guaiacol, European Pharmacopoeia (EP) Reference StandardGuaiacol, Pharmaceutical Secondary StandardGuaiacol, SAJ first grade, >=98.0%Guaiacol, United States Pharmacopeia (USP) Reference StandardGuaiacol, Vetec(TM) reagent grade, 98%Guaiacol, natural, >=99%, FGGuaiacol, oxidation indicatorGuaiacol, puriss., 99%GuaiastilGuaicolGuaicolinaGuajacolGuajakolGuajakol [Czech]GuajolGuasolHMS2089D18HMS2233P04HMS3372N11HMS3715E11HSDB 1979HSDB 4241HydroxyanisoleI01-6054InChI=1/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1HJZ3KB-30331KS-00000KSXKSC204S1JLHGVFZTZFXWLCP-UHFFFAOYSA-NLS-1906M0121MCULE-5627336368MFCD00002185MLS001055375Methyl CatecholMethylcatacholMolPort-000-871-969NCGC00090827-01NCGC00090827-02NCGC00090827-03NCGC00090827-04NCGC00090827-05NCGC00090827-06NCGC00090827-07NCGC00258688-01NCGC00260535-01NSC-760376NSC3815Nat.GuaiacolO-Methyl catecholPS-3252Pharmakon1600-01506165Phenol, 2-methoxy-Phenol, methoxy-Phenol, o-methoxy-Pyrocatechol methyl esterPyrocatechol monomethyl etherPyroguaiac acidQ-100002RCRA waste number U051RTR-028311SBB058681SC-18105SCHEMBL21626SMR000059155SR-01000838056SR-01000838056-2SR-01000838056-3ST2410094ST50214385ST5214385STL281868STR03604TR-028311Tox21_111031Tox21_201136Tox21_202990Tox21_400004UNII-3JYG22FD73UNII-6JKA7MAH9CW253200_ALDRICHWLN: QR BO1Wood creosoteZINC00001521ZINC13512224a hydroxlyated aryl lignin fragmentbmse000436bmse010027ghl.PD_Mitscher_leg0.900guaiacol (liquid) extra pureguiacolmethoxy phenolo-Guaiacolo-Guiacolo-Hydroxyanisoleo-Methoxyphenolo-methoxy-Phenolortho-Guaiacolorthomethoxyphenol8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
8021-39-4
Herb
HBIN005923HBIN028464HBIN028522HBIN038098HBIN039483HBIN039484
Npass
NPC114325NPC3292
Tcmid
2475940106403229020
Tcmsp
MOL002983MOL005974
Sym Map
SMIT05129SMIT07657SMIT15682SMIT18688
Tcm Id
234868591
Pub Chem
460
Tcmbank
TCMBANKIN000678TCMBANKIN034735TCMBANKIN044218TCMBANKIN051833TCMBANKIN061868
Drug Bank
DB11359
Etcm Ingredient
2-methoxyphenolPhenol,2-methoxy
Itcmdb Generated
ITX-INGREDIENT-255EF7BB8AD8ITX-INGREDIENT-3F2FD71CA6AAITX-INGREDIENT-4CE02E86E60EITX-INGREDIENT-68ED2250C4F7ITX-INGREDIENT-9D25827090C4ITX-INGREDIENT-E2FD9999351C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
2.89677
Jy
3.04231
Bic
0.76025
Cic
0.44444
Phi
1.82174
Sic
0.85979
Log D
1.57
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
1.571
Chi 0
6.69023
Chi 1
4.34253
Chi 2
3.43006
In Ch I
InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
Mol Wt
124.139
Pmi X
29.09529.56529.5664
Energy
13.8713.8814.55
Sc 3 C
2
Sc 3 P
13
Smiles
C([H])([H])([H])Oc1c([H])c([H])c([H])c([H])c1O[H]COC1=CC=CC=C1Oc1([H])c(O[H])c(OC([H])([H])[H])c([H])c([H])c1[H]c1([H])c([H])c(O[H])c(OC([H])([H])[H])c([H])c1[H]
Zagreb
40
37 Flag
37
Chi 3 C
0.40236
Chi 3 P
2.81349
Chi V 0
5.16486
Chi V 1
2.66332
Chi V 2
1.67184
C Count
7
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
1.70414
Mol Log P
1.4008
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
34.215
Chi 3 Ch
0
Dipole X
-0.13078-0.973430.13835
Dipole Y
-1.199470.712921.16994
Dipole Z
0.000090.000158e-05
Iac Mean
1.40208
In Ch Ikey
LHGVFZTZFXWLCP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.6454001922.64540019;51.5952831351.595283;22.6454
Suppress
0
Tcm Name
当归月季花
Admet Bbb
-0.139
Chi V 3 C
0.12347
Chi V 3 P
1.08517
Es Sum D O
0
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
1
Hbd Count
1
Iac Total
23.8354
Jurs Rasa
0.75260.757330.75976
Jurs Rncg
0.40601
Jurs Rncs
18.793319.054319.4894
Jurs Rpcg
0.42072
Jurs Rpcs
2.845272.94689
Jurs Rpsa
0.240230.242660.24739
Jurs Sasa
266.714267.571267.649
Jurs Tasa
201.433202.64
Jurs Tpsa
64.073464.930666.2163
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
37.531637.604637.6048
Shadow Xz
22.567222.6197
Shadow Yz
18.745618.872518.8727
Shadow Nu
2.435292.448992.44903
Tcm Name2
DANG GUI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/guaiacol.mol2/TCM_database/2003_3d_all/3580.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/月季花/3D/2-Methoxyphenol.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
1.178091.206561.20657
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
8.985
Es Sum Ss O
4.794
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.26285
Kappa 2 Am
2.61793
Kappa 3 Am
1.27993
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.837
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.692
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
Es Sum S Ch3
1.522
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-109.613-110.205-114.522
Jurs Dpsa 3
32.675833.02733.3828
Jurs Fnsa 1
0.704820.706590.71393
Jurs Fnsa 2
-0.62176-0.62332-0.6298
Jurs Fnsa 3
-0.1068-0.10765-0.10954
Jurs Fpsa 1
0.286060.29340.29517
Jurs Fpsa 2
0.071050.072870.07331
Jurs Fpsa 3
0.015180.015710.01578
Jurs Pnsa 1
188.459188.592191.085
Jurs Pnsa 2
-166.248-166.365-168.564
Jurs Pnsa 3
-28.4831-28.8029-29.3182
Jurs Ppsa 1
76.563878.254578.9791
Jurs Ppsa 3
4.064594.192644.22406
Jurs Wnsa 1
50.264750.461851.1438
Jurs Wnsa 2
-44.3405-44.5143-45.116
Jurs Wnsa 3
-7.59685-7.70684-7.84701
Jurs Wpsa 1
20.492220.871521.1325
Jurs Wpsa 3
1.087881.118231.13023
Num Pi Bonds
0
Tcm Name En
Angelica sinensisChinese AngelicaYUE JI HUA
Level1 Name
13.补虚药(60-62)8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)3.补血药 (6-7)
Admet Psa 2 D
29.745
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
2
Num H Donors
1
Admet Alog P98
1.571
Admet Ext Ppb
-1.4004
Drug Likeness
0.613
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.481491.48938
Shadow Xyfrac
0.625480.6369
Shadow Xzfrac
0.798940.80158
Shadow Yzfrac
0.768760.77469
Strain Energy
14.6714.6815.35
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
124.052
Molecular Sasa
293.472
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.280188.326838.3269
Shadow Ylength
7.116767.220117.22015
Shadow Zlength
3.400063.400073.4001
Level1 Name En
blood-activating and stasis-resolving medicinaltonifying and replenishing medicinal
Level2 Name En
blood-activating menstruationregulating medicinalblood-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=CC=C1O
Molecular Savol
258.34
Molecule Weight
270.51
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.50238
Admet Solubility
-1.483
Canonical Smiles
COC1=CC=CC=C1O
Herb Alias Names
2-Methoxyphenol90-05-1o-Methoxyphenol2-HydroxyanisoleGuaiastilPyroguaiac acido-Guaiacolo-HydroxyanisolePhenol, 2-methoxy-
Minimized Energy
-0.8
Molecular Weight
124.050270.260
Molecular Volume
100.84101.18101.52
Molecular Weight
124.137124.14 g/mol
Molecule Formula
C7H8O2
Num Macro Chains
0
Molecular Formula
C17H34O2C7H8O2
Molecular Formula
C7H8O2
Molecular Formula
C7H8O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.044
Admet Ext Hepatotoxic
-2.52458
Admet Unknown Alog P98
0
Molecular Surface Area
138.52
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
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.198
Admet Ext Ppb Applicability#Md
9.34964
Fda Maximum Daily Dose (Fdamdd)
0.0190.030
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3501
Admet Ext Ppb Applicability#Mdpvalue
0.986729
Molecular Fractional Polar Surface Area
0.212
Admet Ext Hepatotoxic Applicability#Md
9.57581
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011315
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.204102
Quantitative Estimate Of Drug Likeness（Qed）
0.3260.613