Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 9Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6063
- Core Entity Id
- 9923
- Source Entity Count
- 1
- Preferred Name
- P-hydroxybenzyl alcohol
- Name En
- Pubchem Id
- 125
- Smiles Canonical
- C1=CC(=CC=C1CO)O
- Molecular Formula
- C7H8O2
- Molecular Weight
- 124.1390
- Inchikey
- BVJSUAQZOZWCKN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
- Isomeric Smiles
- C1=CC(=CC=C1CO)O
- Cas Id
- 623-05-2
- Ob Score
- 55.1860
- Mol Logp
- 0.8845
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5830
- Polar Surface Area
- 40.4600
- Molecular Volume
- 99.4600
- Alogp
- 0.9830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxybenzyl Alcohol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
P-Hydroxybenzyl Alcohol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxybenzyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxybenzyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxybenzyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxybenzyl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-hydroxybenzyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-Hydroxybenzyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-hydroxybenzyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-hydroxybenzyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
p-Hydroxybenzyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
异株荨麻;珊瑚兰;天麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YI ZHU QIAN MA;SHAN HU LAN;TIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dioecious Nettle;Faber Galeola;Tall Gastrodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Gastrodia elata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-Hydroxyphenyl)methanol
Role
alias
Source
TCMBank
Preferred
No
Name
.alpha.-Hydroxy-p-cresol
Role
alias
Source
TCMBank
Preferred
No
Name
1A3AH1FP1B
Role
alias
Source
SymMap_v2
Preferred
No
Name
1A3AH1FP1B
Role
alias
Source
TCMBank
Preferred
No
Name
23H052
Role
alias
Source
SymMap_v2
Preferred
No
Name
23H052
Role
alias
Source
TCMBank
Preferred
No
Name
4-(Hydroxymethyl)pheno
Role
alias
Source
TCMBank
Preferred
No
Name
4-(Hydroxymethyl)pheno
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(Hydroxymethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(Hydroxymethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(Hydroxymethyl)phenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(hydroxymethyl)phenol (ACD/Name 4.0)
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(hydroxymethyl)phenol (ACD/Name 4.0)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-benzylalcohol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybenzenemethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxybenzenemethanol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybenzenemethanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxybenzenemethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxybenzyl alcohol, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybenzyl alcohol, 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxybenzyl alcohol, >=98%, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxybenzyl alcohol, >=98%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybenzyl alcohol, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxybenzyl alcohol, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxybenzylalcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxybenzylalcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxyphenyl Carbinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Hydroxyphenyl Carbinol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxyphenyl methanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Methylolphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylolphenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methylolphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylolphenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-hydroxybenzyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-hydroxyl-benzyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-hydroxyl-benzyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxymethyl phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0695
Role
alias
Source
SymMap_v2
Preferred
No
Name
4CN-0695
Role
alias
Source
TCMBank
Preferred
No
Name
4HBA
Role
alias
Source
SymMap_v2
Preferred
No
Name
4HBA
Role
alias
Source
TCMBank
Preferred
No
Name
54860_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
623-05-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
623-05-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
623-05-2
Role
alias
Source
TCMBank
Preferred
No
Name
623-05-2
Role
alias
Source
HERB_v2
Preferred
No
Name
A15709
Role
alias
Source
TCMBank
Preferred
No
Name
A15709
Role
alias
Source
SymMap_v2
Preferred
No
Name
AB0010766
Role
alias
Source
SymMap_v2
Preferred
No
Name
AB0010766
Role
alias
Source
TCMBank
Preferred
No
Name
AC-24727
Role
alias
Source
TCMBank
Preferred
No
Name
AC-24727
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L18J9
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L18J9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7C0X
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q7C0X
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7C8A
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q7C8A
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BDK0
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-1BDK0
Role
alias
Source
TCMBank
Preferred
No
Name
ACT01155
Role
alias
Source
TCMBank
Preferred
No
Name
ACT01155
Role
alias
Source
SymMap_v2
Preferred
No
Name
AJ-20768
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-20768
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK-47325
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK-47325
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000121529
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000121529
Role
alias
Source
SymMap_v2
Preferred
No
Name
AM20050567
Role
alias
Source
TCMBank
Preferred
No
Name
AM20050567
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-16391
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-16391
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-34146
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-34146
Role
alias
Source
SymMap_v2
Preferred
No
Name
ARONIS24225
Role
alias
Source
TCMBank
Preferred
No
Name
ARONIS24225
Role
alias
Source
SymMap_v2
Preferred
No
Name
AS00576
Role
alias
Source
TCMBank
Preferred
No
Name
AS00576
Role
alias
Source
SymMap_v2
Preferred
No
Name
B4-hydroxy-enzenemethanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
B4-hydroxy-enzenemethanol
Role
alias
Source
TCMBank
Preferred
No
Name
BBL025863
Role
alias
Source
SymMap_v2
Preferred
No
Name
BBL025863
Role
alias
Source
TCMBank
Preferred
No
Name
BC227836
Role
alias
Source
SymMap_v2
Preferred
No
Name
BC227836
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50177408
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50177408
Role
alias
Source
SymMap_v2
Preferred
No
Name
BR-47325
Role
alias
Source
SymMap_v2
Preferred
No
Name
BR-47325
Role
alias
Source
TCMBank
Preferred
No
Name
BVJSUAQZOZWCKN-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
BVJSUAQZOZWCKN-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzenemethanol, 4-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethanol, 4-hydroxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzenemethanol, 4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenemethanol, 4-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenemethanol, 4-hydroxy- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzenemethanol, 4-hydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl alcohol, p-hydroxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzyl alcohol, p-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl alcohol, p-hydroxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzyl alcohol, p-hydroxy- (8CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
C17467
Role
alias
Source
SymMap_v2
Preferred
No
Name
C17467
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5114
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5114
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:67410
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67410
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL202132
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL202132
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-03341
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-03341
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W019891
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W019891
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK3I9662
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3I9662
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-003490
Role
alias
Source
TCMBank
Preferred
No
Name
DB-003490
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID8073920
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID8073920
Role
alias
Source
TCMBank
Preferred
No
Name
EC 210-768-0
Role
alias
Source
TCMBank
Preferred
No
Name
EC 210-768-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 210-768-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-768-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
F0001-1668
Role
alias
Source
TCMBank
Preferred
No
Name
F0001-1668
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA 3987
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3987
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0618701
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0618701
Role
alias
Source
SymMap_v2
Preferred
No
Name
Gastrodigenin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Gastrodigenin
Role
alias
Source
TCMBank
Preferred
No
Name
H20806_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
HYDROXYBENZYL-4 ALCOHOL
Role
alias
Source
TCMBank
Preferred
No
Name
HYDROXYBENZYL-4 ALCOHOL
Role
alias
Source
SymMap_v2
Preferred
No
Name
I01-0336
Role
alias
Source
TCMBank
Preferred
No
Name
I01-0336
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-192719
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-192719
Role
alias
Source
TCMBank
Preferred
No
Name
KB-39158
Role
alias
Source
TCMBank
Preferred
No
Name
KB-39158
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-000000J3
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-000000J3
Role
alias
Source
TCMBank
Preferred
No
Name
KS-0000470R
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-0000470R
Role
alias
Source
TCMBank
Preferred
No
Name
KSC489M6F
Role
alias
Source
TCMBank
Preferred
No
Name
KSC489M6F
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-30758
Role
alias
Source
TCMBank
Preferred
No
Name
LS-30758
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-8377025602
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8377025602
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00004658
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00004658
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-000-139-973
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-000-139-973
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 227926
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC-227926
Role
alias
Source
TCMBank
Preferred
No
Name
PARAGOS 420603
Role
alias
Source
SymMap_v2
Preferred
No
Name
PARAGOS 420603
Role
alias
Source
TCMBank
Preferred
No
Name
PS-3494
Role
alias
Source
TCMBank
Preferred
No
Name
PS-3494
Role
alias
Source
SymMap_v2
Preferred
No
Name
Parahydroxybenzyl Alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Q-200481
Role
alias
Source
TCMBank
Preferred
No
Name
Q-200481
Role
alias
Source
SymMap_v2
Preferred
No
Name
RARECHEM AL BD 0098
Role
alias
Source
SymMap_v2
Preferred
No
Name
RARECHEM AL BD 0098
Role
alias
Source
TCMBank
Preferred
No
Name
RP19568
Role
alias
Source
SymMap_v2
Preferred
No
Name
RP19568
Role
alias
Source
TCMBank
Preferred
No
Name
RTC-063801
Role
alias
Source
SymMap_v2
Preferred
No
Name
RTC-063801
Role
alias
Source
TCMBank
Preferred
No
Name
SBB059322
Role
alias
Source
TCMBank
Preferred
No
Name
SBB059322
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-18384
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-18384
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL62690
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL62690
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST2418404
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST2418404
Role
alias
Source
TCMBank
Preferred
No
Name
ST45053891
Role
alias
Source
TCMBank
Preferred
No
Name
ST45053891
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST5331811
Role
alias
Source
TCMBank
Preferred
No
Name
STL284640
Role
alias
Source
SymMap_v2
Preferred
No
Name
STL284640
Role
alias
Source
TCMBank
Preferred
No
Name
STR00674
Role
alias
Source
SymMap_v2
Preferred
No
Name
STR00674
Role
alias
Source
TCMBank
Preferred
No
Name
TC-063801
Role
alias
Source
SymMap_v2
Preferred
No
Name
TC-063801
Role
alias
Source
TCMBank
Preferred
No
Name
TL806254
Role
alias
Source
TCMBank
Preferred
No
Name
TL806254
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-1A3AH1FP1B
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-1A3AH1FP1B
Role
alias
Source
TCMBank
Preferred
No
Name
W398705_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZB011693
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZB011693
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00388762
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC388762
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC388762
Role
alias
Source
SymMap_v2
Preferred
No
Name
a-hydroxy-p-cresol
Role
alias
Source
TCMBank
Preferred
No
Name
a-hydroxy-p-cresol
Role
alias
Source
SymMap_v2
Preferred
No
Name
alpha-Hydroxy-p-cresol
Role
alias
Source
SymMap_v2
Preferred
No
Name
bmse000623
Role
alias
Source
TCMBank
Preferred
No
Name
bmse000623
Role
alias
Source
SymMap_v2
Preferred
No
Name
bmse010028
Role
alias
Source
TCMBank
Preferred
No
Name
bmse010028
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-(Hydroxymethyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
p-(Hydroxymethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-(Hydroxymethyl)phenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-(Hydroxymethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxybenzyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxybenzyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Hydroxybenzyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methylolphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methylolphenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Methylolphenol
Role
alias
Source
TCMBank
Preferred
No
Name
p-Methylolphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-hydroxy-Benzyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
para-hydroxybenzyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.息风止痉药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
extinguish wind to arrest convulsions
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Hydroxybenzyl Alcohol天麻异株荨麻;珊瑚兰;天麻Gastrodia elataYI ZHU QIAN MA;SHAN HU LAN;TIAN MADioecious Nettle;Faber Galeola;Tall Gastrodia(4-Hydroxyphenyl)methanol.alpha.-Hydroxy-p-cresol1A3AH1FP1B23H0524-(Hydroxymethyl)pheno4-(Hydroxymethyl)phenol4-(hydroxymethyl)phenol (ACD/Name 4.0)4-Hydroxy-benzylalcohol4-Hydroxybenzenemethanol4-Hydroxybenzyl alcohol, 99%4-Hydroxybenzyl alcohol, >=98%, FG4-Hydroxybenzyl alcohol, analytical standard4-Hydroxybenzylalcohol4-Hydroxyphenyl Carbinol4-Hydroxyphenyl methanol4-Methylolphenol4-hydroxyl-benzyl alcohol4-hydroxymethyl phenol4CN-06954HBA54860_FLUKA623-05-2A15709AB0010766AC-24727AC1L18J9AC1Q7C0XAC1Q7C8AACMC-1BDK0ACT01155AJ-20768AK-47325AKOS000121529AM20050567AN-16391ANW-34146ARONIS24225AS00576B4-hydroxy-enzenemethanolBBL025863BC227836BDBM50177408BR-47325BVJSUAQZOZWCKN-UHFFFAOYSA-NBenzenemethanol, 4-hydroxy-Benzenemethanol, 4-hydroxy- (9CI)Benzyl alcohol, p-hydroxy-Benzyl alcohol, p-hydroxy- (8CI)C17467CCRIS 5114CHEBI:67410CHEMBL202132CJ-03341CS-W019891CTK3I9662DB-003490DTXSID8073920EC 210-768-0EINECS 210-768-0F0001-1668FEMA 3987FT-0618701GastrodigeninH20806_ALDRICHHYDROXYBENZYL-4 ALCOHOLI01-0336InChI=1/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5HKB-192719KB-39158KS-000000J3KS-0000470RKSC489M6FLS-30758MCULE-8377025602MFCD00004658MolPort-000-139-973NSC 227926NSC-227926PARAGOS 420603PS-3494Parahydroxybenzyl AlcoholQ-200481RARECHEM AL BD 0098RP19568RTC-063801SBB059322SC-18384SCHEMBL62690ST2418404ST45053891ST5331811STL284640STR00674TC-063801TL806254UNII-1A3AH1FP1BW398705_ALDRICHZB011693ZINC00388762ZINC388762a-hydroxy-p-cresolalpha-Hydroxy-p-cresolbmse000623bmse010028p-(Hydroxymethyl)phenolp-Methylolphenolp-hydroxy-Benzyl alcoholpara-hydroxybenzyl alcohol12.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal2.息风止痉药(8-8)extinguish wind to arrest convulsions
Cross References
Trusted external identifiers retained for this final record.
Cas
623-05-2
Hit
C0550
Herb
HBIN010511HBIN039681
Npass
NPC291837NPC300478
Tcmid
23084329619832
Tcmsp
MOL006927
Sym Map
SMIT01150SMIT25943
Tcm Id
7822
Pub Chem
125
Tcmbank
TCMBANKIN017416TCMBANKIN054830TCMBANKIN058257
Etcm Ingredient
4-hydroxybenzyl alcohol
Itcmdb Generated
ITX-INGREDIENT-3E7A93E9F12AITX-INGREDIENT-51733F2B3197ITX-INGREDIENT-9B81D2DB6604ITX-INGREDIENT-F8338EF7FA4B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.28103
Jx
2.82232
Jy
2.90087
Bic
0.63627
Cic
0.88888
Phi
1.82174
Sic
0.71958
Log D
0.982
Sc 0
9
Sc 1
9
Sc 2
11
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
0.983
Chi 0
6.69023
Chi 1
4.32569
Chi 2
3.53414
In Ch I
InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2
Mol Wt
124.139
Pmi X
14.174314.1744
Cas Id
623-05-2
Energy
13.7213.73
Sc 3 C
2
Sc 3 P
12
Smiles
C1=CC(=CC=C1CO)Oc1(C([H])([H])O[H])c([H])c([H])c(O[H])c([H])c1[H]c1([H])c([H])c(C([H])([H])O[H])c([H])c([H])c1O[H]
Zagreb
40
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
2.71277
Chi V 0
4.91093
Chi V 1
2.71475
Chi V 2
1.82456
C Count
7
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
0.8844999999999994
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
34.568
Chi 3 Ch
0
Dipole X
0.343410.38705
Dipole Y
-0.61990.64518
Dipole Z
-0.00036-0.00049
Iac Mean
1.40208
In Ch Ikey
BVJSUAQZOZWCKN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
55.18655.1861376755.186138
Suppress
0
Tcm Name
天麻异株荨麻;珊瑚兰;天麻
Admet Bbb
-0.509
Chi V 3 C
0.19238
Chi V 3 P
1.11891
Es Sum D O
0
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
0
Hbd Count
2
Iac Total
23.8354
Jurs Rasa
0.6290.62916
Jurs Rncg
0.41369
Jurs Rncs
19.32619.8579
Jurs Rpcg
0.51121
Jurs Rpcs
3.333753.58069
Jurs Rpsa
0.370830.37099
Jurs Sasa
268.017271.021
Jurs Tasa
168.585170.518
Jurs Tpsa
100.50399.4316
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
37.262337.2626
Shadow Xz
25.080825.081
Shadow Yz
15.574615.5748
Shadow Nu
2.747662.74769
Tcm Name2
Gastrodia elataYI ZHU QIAN MA;SHAN HU LAN;TIAN MA
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/12.平肝息风药(15-15)/2.息风止痉药(8-8)/天麻/Gastrodia elata/structure/3D/4-hydroxybenzyl alcohol.mol2/TCM_database/2003_3d_all/3986.mol2
Reference
2, 280, 660
Chi V 3 Ch
0
Dipole Mag
0.730810.73088
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
17.317
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.26285
Kappa 2 Am
2.61793
Kappa 3 Am
1.52003
Num Hdonors
2
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
6.446
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.041
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-176.72-179.724
Jurs Dpsa 3
45.487446.0297
Jurs Fnsa 1
0.829680.83156
Jurs Fnsa 2
-0.78542-0.7872
Jurs Fnsa 3
-0.15803-0.15828
Jurs Fpsa 1
0.168430.17031
Jurs Fpsa 2
0.023490.02376
Jurs Fpsa 3
0.011560.01169
Jurs Pnsa 1
222.368225.372
Jurs Pnsa 2
-210.504-213.347
Jurs Pnsa 3
-42.3526-42.8965
Jurs Ppsa 1
45.6484
Jurs Ppsa 3
3.133243.13475
Jurs Wnsa 1
59.598561.0805
Jurs Wnsa 2
-56.4186-57.8215
Jurs Wnsa 3
-11.3512-11.6258
Jurs Wpsa 1
12.234612.3717
Jurs Wpsa 3
0.840160.84917
Num Pi Bonds
0
Tcm Name En
Dioecious Nettle;Faber Galeola;Tall GastrodiaGastrodia elata
Level1 Name
12.平肝息风药(15-15)
Level2 Name
2.息风止痉药(8-8)
Admet Psa 2 D
41.631
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.028
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
2
Admet Alog P98
0.983
Admet Ext Ppb
-6.35104
Drug Likeness
0.583
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
0
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
1.54277
Shadow Xyfrac
0.66163
Shadow Xzfrac
0.78959
Shadow Yzfrac
0.75985
Strain Energy
14.4714.48
Es Count Ss Ch2
1
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
291.701
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.342239.34225
Shadow Ylength
6.028386.02843
Shadow Zlength
3.400033.40006
Level1 Name En
liver-pacifying and wind-extinguishing medicinal
Level2 Name En
extinguish wind to arrest convulsions
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC=C1CO)O
Molecular Savol
257.165
Molecule Weight
124.15
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.46243
Admet Solubility
-0.439
Canonical Smiles
C1=CC(=CC=C1CO)O
Herb Alias Names
623-05-24-(Hydroxymethyl)phenolp-Hydroxybenzyl alcoholp-Methylolphenol4-Hydroxybenzenemethanol4-MethylolphenolBenzenemethanol, 4-hydroxy-4-Hydroxybenzylalcoholp-(Hydroxymethyl)phenol
Minimized Energy
-0.75
Molecular Weight
124.050
Molecular Volume
99.46
Molecular Weight
124.137124.14
Molecule Formula
C7H8O2
Num Macro Chains
0
Molecular Formula
C7H8O2
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
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.851
Admet Ext Hepatotoxic
-5.70073
Admet Unknown Alog P98
0
Molecular Surface Area
134.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.3
Admet Ext Ppb Applicability#Md
6.51789
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8025
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.301
Admet Ext Hepatotoxic Applicability#Md
6.1552
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.031728
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999951
Quantitative Estimate Of Drug Likeness（Qed）
0.583