Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 16Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26364
- Core Entity Id
- 32494
- Source Entity Count
- 1
- Preferred Name
- Tybraine
- Name En
- Pubchem Id
- 102023
- Smiles Canonical
- CC(C(C1=CC=CC=C1)O)N(C)C
- Molecular Formula
- C11H17NO
- Molecular Weight
- 179.2630
- Inchikey
- FMCGSUUBYTWNDP-GXSJLCMTSA-N
- Inchi
- InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3
- Isomeric Smiles
- CC(C(C1=CC=CC=C1)O)N(C)C
- Cas Id
- Ob Score
- 37.1219
- Mol Logp
- 1.6701
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7630
- Polar Surface Area
- 23.4700
- Molecular Volume
- 166.0100
- Alogp
- 1.7700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
()-N-Methylpseudoephedrine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methylpseudoephedrine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tybraine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
()-N-Methylpseudoephedrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
()-N-Methylpseudoephedrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-methylpseudoephedrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylpseudoephedrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylpseudoephedrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylpseudoephedrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-Methylephedrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-Methylephedrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-Methylephedrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-methylephedrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylephedrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-methylpseudoephedrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylpseudoephedrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tybraine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tybraine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tybraine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tybraine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tybraine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methylpseudoephedrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
双穗麻黄;单子麻黄;丽江麻黄;西藏中麻黄;山岭麻黄;木贼麻黄;中麻黄;膜果麻黄;藏麻黄;麻黄(草麻黄);异株矮麻黄;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
麻黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ephedra sinica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHUANG SUI MA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Herba Ephedrae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Jointfir Ephedra
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-(1S,2R)-2-Dimethylamino-1-phenylpropanol
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Methylephedrine
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-N-Methylephedrine
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-N-Methylpseudoephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-N-Methylpseudoephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-N-Methylephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-N-Methylephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S)-(-)-N-Methylephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S)-(-)-N-Methylephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S)-(-)-N-Methylephedrine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R,2S)-(−)-N-Methylephedrine
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S)-2-(dimethylamino)-1-phenylpropan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S)-2-(dimethylamino)-1-phenylpropan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S)-2-Dimethylamino-1-phenyl-1-propanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S)-2-Dimethylamino-1-phenyl-1-propanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S)-2-Dimethylamino-1-phenyl-1-propanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S)-2-dimethylamino-1-phenyl-propan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R)-()-N-Methylephedrine
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R)-(+)-N-Methylephedrine, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R)-2-dimethylamino-1-phenyl-propan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S)-()-N-Methylpseudoephedrine
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S)-(+)-N-METHYL-psi-EPHEDRINE
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S)-(+)-N-METHYL-psi-EPHEDRINE
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,2S)-(+)-N-Methylpseudoephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S)-(+)-N-Methylpseudoephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S)-2-Dimethylamino-1-phenylpropanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S)-2-dimethylamino-1-phenylpropan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2S)-N-Methylephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S)-N-Methylephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(R*,S*)-(1)-alpha-(1-(Dimethylamino)ethyl)benzyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-(1R,2S)-2-Dimethylamino-1-phenylpropanol
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-2-dimethylaminopropanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenyl-2-dimethylaminopropanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Phenyl-2-dimethylaminopropanol
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-2-dimethylaminopropanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1201-56-5
Role
alias
Source
TCMBank
Preferred
No
Name
17605-71-9
Role
alias
Source
TCMBank
Preferred
No
Name
17605-71-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
17605-71-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
17605-71-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Dimethylamino)-1-phenyl-1-propanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(Dimethylamino)-1-phenyl-1-propanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(Dimethylamino)-1-phenyl-1-propanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Dimethylamino)-1-phenyl-1-propanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(dimethylamino)-1-phenylpropan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(dimethylamino)-1-phenylpropan-1-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(dimethylamino)-1-phenylpropan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-dimethylamino-1-phenyl-propan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
235210_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
287776_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
290041_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
42151-56-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
42151-56-4
Role
alias
Source
TCMBank
Preferred
No
Name
51018-28-1
Role
alias
Source
HERB_v2
Preferred
No
Name
51018-28-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
552-79-4
Role
alias
Source
HERB_v2
Preferred
No
Name
552-79-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
66892_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
66893_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
6P8GZM6LZU
Role
alias
Source
HERB_v2
Preferred
No
Name
6P8GZM6LZU
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L1I0S
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1I0S
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2RZ5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q59F4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q76ZR
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q76ZR
Role
alias
Source
TCMBank
Preferred
No
Name
AK187830
Role
alias
Source
TCMBank
Preferred
No
Name
AK402015
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK402015
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS003382393
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS003382393
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS016038545
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016038545
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS025405530
Role
alias
Source
TCMBank
Preferred
No
Name
BENZYL ALCOHOL, alpha-(1-(DIMETHYLAMINO)ETHYL)-
Role
alias
Source
TCMBank
Preferred
No
Name
BENZYL ALCOHOL, alpha-(1-(DIMETHYLAMINO)ETHYL)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
BSPBio_002361
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenemethanol, .alpha.-[1-(dimethylamino)ethyl]-, [R-(R*,S*)]-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenemethanol, .alpha.-[1-(dimethylamino)ethyl]-, [R-(R*,S*)]-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzenemethanol, alpha-((1R)-1-(dimethylamino)ethyl)-, (alphaS)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenemethanol, alpha-((1S)-1-(dimethylamino)ethyl)-, (alphaR)-
Role
alias
Source
TCMBank
Preferred
No
Name
C-25564
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:90046
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:90046
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4H9991
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK4H9991
Role
alias
Source
TCMBank
Preferred
No
Name
D-N-Methylephedrine
Role
alias
Source
TCMBank
Preferred
No
Name
DL-Methylephedrine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
DL-Methylephedrine hydrochloride
Role
alias
Source
SymMap_v2
Preferred
No
Name
DivK1c_000283
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-022-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 214-859-6
Role
alias
Source
TCMBank
Preferred
No
Name
Erythro-alpha-[1-(dimethylamino)ethyl]benzyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Erythro-alpha-[1-(dimethylamino)ethyl]benzyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
FCH1122028
Role
alias
Source
TCMBank
Preferred
No
Name
FMCGSUUBYTWNDP-MWLCHTKSSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
FMCGSUUBYTWNDP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
FMCGSUUBYTWNDP-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0639767
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0639767
Role
alias
Source
TCMBank
Preferred
No
Name
I14-45266
Role
alias
Source
TCMBank
Preferred
No
Name
I14-45267
Role
alias
Source
TCMBank
Preferred
No
Name
I14-45267
Role
alias
Source
SymMap_v2
Preferred
No
Name
I14-45268
Role
alias
Source
TCMBank
Preferred
No
Name
I14-45268
Role
alias
Source
SymMap_v2
Preferred
No
Name
IBS-L0034781
Role
alias
Source
SymMap_v2
Preferred
No
Name
IBS-L0034781
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000283
Role
alias
Source
TCMBank
Preferred
No
Name
J-500060
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000283
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000911
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003479
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006047
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001581
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001038
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000911
Role
alias
Source
TCMBank
Preferred
No
Name
L-(+)-Erythro-N-methylephedrine
Role
alias
Source
TCMBank
Preferred
No
Name
L-N-METHYLEPHEDRINE HYDROCHLORIDE, 99
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-N-METHYLEPHEDRINE HYDROCHLORIDE, 99
Role
alias
Source
HERB_v2
Preferred
No
Name
L-erythro-2-Dimethylamino-1-phenylpropanol
Role
alias
Source
TCMBank
Preferred
No
Name
L-erythro-alpha-(1-Dimethylaminoethyl)benzylalkohol
Role
alias
Source
TCMBank
Preferred
No
Name
LS-42916
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-42916
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7014415962
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-7014415962
Role
alias
Source
TCMBank
Preferred
No
Name
Methylephedrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylephedrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylephedrin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methylephedrin
Role
alias
Source
TCMBank
Preferred
No
Name
Methylephedrin [German]
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methylephedrin [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Methylephedrine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Methylephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylephedrine [BAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Methylephedrine, D-
Role
alias
Source
TCMBank
Preferred
No
Name
Methylephedrine, DL-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylephedrine, DL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-006-148-011
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-006-148-011
Role
alias
Source
TCMBank
Preferred
No
Name
N,N-Dimethylnorephedrine
Role
alias
Source
TCMBank
Preferred
No
Name
N,N-Dimethylnorephedrine
Role
alias
Source
SymMap_v2
Preferred
No
Name
N,N-Dimethylnorephedrine2-dimethylamino-1-phenylpropanol
Role
alias
Source
TCMBank
Preferred
No
Name
N,N-Dimethylnorephedrine2-dimethylamino-1-phenylpropanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-Methylephedrine
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-Methylephedrine D-form [MI]
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000283
Role
alias
Source
TCMBank
Preferred
No
Name
SBB057676
Role
alias
Source
TCMBank
Preferred
No
Name
SBB057676
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL2712293
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL99674
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL99674
Role
alias
Source
TCMBank
Preferred
No
Name
SHS9PGQ2LS
Role
alias
Source
itcmdb_public
Preferred
No
Name
SHS9PGQ2LS
Role
alias
Source
HERB_v2
Preferred
No
Name
SPBio_001271
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM2300220
Role
alias
Source
TCMBank
Preferred
No
Name
ST45025535
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST45025535
Role
alias
Source
TCMBank
Preferred
No
Name
ST50405724
Role
alias
Source
TCMBank
Preferred
No
Name
ST5405724
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001196
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000671
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000739
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001055
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000431
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-SHS9PGQ2LS component FMCGSUUBYTWNDP-MWLCHTKSSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-VP306Z33KI
Role
alias
Source
TCMBank
Preferred
No
Name
VP306Z33KI
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3643826
Role
alias
Source
TCMBank
Preferred
No
Name
[R-(R*,S*)]-alpha-[1-(Dimethylamino)ethyl]benzenemethanol
Role
alias
Source
TCMBank
Preferred
No
Name
d-(1s,2s)-methylpseudoephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
d-(1s,2s)-methylpseudoephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
dl-methylephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-methylephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
methylpseudoephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
methylpseudoephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R)-2-Dimethylamino-1-Phenylpropan-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R)-2-dimethylamino-1-phenylpropan-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,2r)-2-dimethylamino-1-phenylpropan-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,2R)-(-)-N-Methylpseudoephedrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-(-)-N-Methylpseudoephedrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-2-(dimethylamino)-1-phenylpropan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-2-dimethylamino-1-phenyl-propan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(r,r)-n-methylpseudoephedrine
Role
alias
Source
HERB_v2
Preferred
No
Name
14222-20-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Dimethylamino)-1-phenyl-1-propanol #
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006275691
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501016413
Role
alias
Source
HERB_v2
Preferred
No
Name
FMCGSUUBYTWNDP-KOLCDFICSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL338478
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
()-N-MethylpseudoephedrineMethylpseudoephedrine(+)-methylpseudoephedrineN-MethylephedrineN-methylpseudoephedrine双穗麻黄;单子麻黄;丽江麻黄;西藏中麻黄;山岭麻黄;木贼麻黄;中麻黄;膜果麻黄;藏麻黄;麻黄(草麻黄);异株矮麻黄;麻黄Ephedra sinicaSHUANG SUI MA HUANGHerba EphedraeJointfir Ephedra(+)-(1S,2R)-2-Dimethylamino-1-phenylpropanol(+)-Methylephedrine(+)-N-Methylephedrine(+)-N-Methylpseudoephedrine(-)-N-Methylephedrine(1R,2S)-(-)-N-Methylephedrine(1R,2S)-(−)-N-Methylephedrine(1R,2S)-2-(dimethylamino)-1-phenylpropan-1-ol(1R,2S)-2-Dimethylamino-1-phenyl-1-propanol(1R,2S)-2-dimethylamino-1-phenyl-propan-1-ol(1S,2R)-()-N-Methylephedrine(1S,2R)-(+)-N-Methylephedrine, 99%(1S,2R)-2-dimethylamino-1-phenyl-propan-1-ol(1S,2S)-()-N-Methylpseudoephedrine(1S,2S)-(+)-N-METHYL-psi-EPHEDRINE(1S,2S)-(+)-N-Methylpseudoephedrine(1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol(1S,2S)-2-Dimethylamino-1-phenylpropanol(1S,2S)-2-dimethylamino-1-phenylpropan-1-ol(1S,2S)-N-Methylephedrine(R*,S*)-(1)-alpha-(1-(Dimethylamino)ethyl)benzyl alcohol(−)-(1R,2S)-2-Dimethylamino-1-phenylpropanol1-Phenyl-2-dimethylaminopropanol1201-56-517605-71-92-(Dimethylamino)-1-phenyl-1-propanol2-(dimethylamino)-1-phenylpropan-1-ol2-dimethylamino-1-phenyl-propan-1-ol235210_ALDRICH287776_ALDRICH290041_ALDRICH42151-56-451018-28-1552-79-466892_FLUKA66893_FLUKA6P8GZM6LZUAC1L1I0SAC1L2RZ5AC1Q59F4AC1Q76ZRAK187830AK402015AKOS003382393AKOS016038545AKOS025405530BENZYL ALCOHOL, alpha-(1-(DIMETHYLAMINO)ETHYL)-BSPBio_002361Benzenemethanol, .alpha.-[1-(dimethylamino)ethyl]-, [R-(R*,S*)]-Benzenemethanol, alpha-((1R)-1-(dimethylamino)ethyl)-, (alphaS)-Benzenemethanol, alpha-((1S)-1-(dimethylamino)ethyl)-, (alphaR)-C-25564CHEBI:90046CTK4H9991D-N-MethylephedrineDL-Methylephedrine hydrochlorideDivK1c_000283EINECS 209-022-7EINECS 214-859-6Erythro-alpha-[1-(dimethylamino)ethyl]benzyl alcoholFCH1122028FMCGSUUBYTWNDP-MWLCHTKSSA-NFMCGSUUBYTWNDP-UHFFFAOYSA-NFT-0639767I14-45266I14-45267I14-45268IBS-L0034781IDI1_000283J-500060KBio1_000283KBio2_000911KBio2_003479KBio2_006047KBio3_001581KBioGR_001038KBioSS_000911L-(+)-Erythro-N-methylephedrineL-N-METHYLEPHEDRINE HYDROCHLORIDE, 99L-erythro-2-Dimethylamino-1-phenylpropanolL-erythro-alpha-(1-Dimethylaminoethyl)benzylalkoholLS-42916MCULE-7014415962MethylephedrinMethylephedrin [German]MethylephedrineMethylephedrine [BAN]Methylephedrine, D-Methylephedrine, DL-MolPort-006-148-011N,N-DimethylnorephedrineN,N-Dimethylnorephedrine2-dimethylamino-1-phenylpropanolN-Methylephedrine D-form [MI]NINDS_000283SBB057676SCHEMBL2712293SCHEMBL99674SHS9PGQ2LSSPBio_001271SPECTRUM2300220ST45025535ST50405724ST5405724Spectrum2_001196Spectrum3_000671Spectrum4_000739Spectrum5_001055Spectrum_000431UNII-SHS9PGQ2LS component FMCGSUUBYTWNDP-MWLCHTKSSA-NUNII-VP306Z33KIVP306Z33KIZINC3643826[R-(R*,S*)]-alpha-[1-(Dimethylamino)ethyl]benzenemethanold-(1s,2s)-methylpseudoephedrinedl-methylephedrine1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing(1R,2R)-2-Dimethylamino-1-Phenylpropan-1-Ol(1R,2R)-(-)-N-Methylpseudoephedrin(1R,2R)-(-)-N-Methylpseudoephedrine(1R,2R)-2-(dimethylamino)-1-phenylpropan-1-ol(1R,2R)-2-dimethylamino-1-phenyl-propan-1-ol(r,r)-n-methylpseudoephedrine14222-20-92-(Dimethylamino)-1-phenyl-1-propanol #AKOS006275691DTXSID501016413FMCGSUUBYTWNDP-KOLCDFICSA-NSCHEMBL338478
Cross References
Trusted external identifiers retained for this final record.
Cas
1201-56-551018-28-114222-20-9
Herb
HBIN035405HBIN037085HBIN037086HBIN037119HBIN047416HBIN003036
Npass
NPC108561NPC143253NPC214200NPC89956NPC28677
Tcmid
143881469324866
Tcmsp
MOL009189MOL009194MOL010785MOL009192
Sym Map
SMIT10353SMIT10358SMIT11779SMIT16613SMIT16702SMIT18714SMIT10356
Tcm Id
224632273234122669
Pub Chem
10202343746478270595965706040
Tcmbank
TCMBANKIN003778TCMBANKIN006808TCMBANKIN009063TCMBANKIN012889TCMBANKIN056583TCMBANKIN059077TCMBANKIN021165
Etcm Ingredient
(+)-methylpseudoephedrineN-MethylephedrineTybraine
Itcmdb Generated
ITX-INGREDIENT-12FC34782704ITX-INGREDIENT-267D45CA76D9ITX-INGREDIENT-36C2A8AE4C81ITX-INGREDIENT-B6E01CFB70AEITX-INGREDIENT-DAC920A9AA54ITX-INGREDIENT-F80FD02A3721
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.56544
Jx
2.67078
Jy
2.75418
Bic
0.64136
Cic
1.13499
Phi
3.4575
Sic
0.69328
Log D
0.367
Sc 0
13
Sc 1
13
Sc 2
17
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
1.77
Chi 0
9.84493
Chi 1
6.12589
Chi 2
5.36034
In Ch I
InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11+/m0/s1InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9-,11-/m0/s1
Mol Wt
179.263
Pmi X
46.589846.6056
Energy
17.6818.56
Sc 3 C
4
Sc 3 P
20
Smiles
CC(C(C1=CC=CC=C1)O)N(C)Cc1([H])c([H])c([C@@]([H])(O[H])[C@@](C([H])([H])[H])(N(C([H])([H])[H])C([H])([H])[H])[H])c([H])c([H])c1[H]c1([H])c([H])c([C@@]([H])(O[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])c([H])c([H])c1[H]
Zagreb
60
37 Flag
37
Chi 3 C
0.8849
Chi 3 P
4.27431
Chi V 0
8.43587
Chi V 1
4.52086
Chi V 2
3.55973
C Count
11
Kappa 1
11.0769
Kappa 2
5.02422
Kappa 3
3
Mol Log P
1.6701
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
54.981
Chi 3 Ch
0
Dipole X
-0.2876-0.28965
Dipole Y
-0.7572-0.75948
Dipole Z
-0.7855-0.78845
Iac Mean
1.3222
In Ch Ikey
FMCGSUUBYTWNDP-GXSJLCMTSA-NFMCGSUUBYTWNDP-ONGXEEELSA-NFMCGSUUBYTWNDP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
37.12188337.121883237.12244.07882444.0788240844.07963.6399749563.64
Suppress
0
Tcm Name
双穗麻黄;单子麻黄;丽江麻黄;西藏中麻黄;山岭麻黄;木贼麻黄;中麻黄;膜果麻黄;藏麻黄;麻黄(草麻黄);异株矮麻黄;麻黄
Admet Bbb
0.011
Chi V 3 C
0.57803
Chi V 3 P
2.41257
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
0
Hbd Count
1
Iac Total
39.6661
Jurs Rasa
0.891480.89163
Jurs Rncg
0.35793
Jurs Rncs
12.1192
Jurs Rpcg
0.72162
Jurs Rpcs
7.49453
Jurs Rpsa
0.108360.10851
Jurs Sasa
350.307350.79
Jurs Tasa
312.293312.776
Jurs Tpsa
38.0138
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
50.682850.6843
Shadow Xz
39.822339.8618
Shadow Yz
27.058127.0634
Shadow Nu
1.909631.91006
Tcm Name2
Ephedra sinicaSHUANG SUI MA HUANG
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/麻黄/Ephedra sinica/structure/(+)-methylpseudoephedrine.mol2/TCM_database/2003_3d_all/5649.mol2
Reference
2658660
Chi V 3 Ch
0
Dipole Mag
1.129831.13087
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
9.917
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2224
Kappa 2 Am
4.39697
Kappa 3 Am
2.54035
Num Hdonors
1
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
0
Es Count T N
0
Es Sum Aa Ch
9.743
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.975
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
5.949
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.011
Jurs Dpsa 1
-316.494
Jurs Dpsa 3
28.019428.0432
Jurs Fnsa 1
0.951110.95173
Jurs Fnsa 2
-1.02763-1.0283
Jurs Fnsa 3
-0.07646-0.07652
Jurs Fpsa 1
0.048260.04888
Jurs Fpsa 2
0.00630.00638
Jurs Fpsa 3
0.003470.00349
Jurs Pnsa 1
333.4333.642
Jurs Pnsa 2
-360.218-360.479
Jurs Pnsa 3
-26.8038-26.8188
Jurs Ppsa 1
16.906817.1484
Jurs Ppsa 3
1.215661.22444
Jurs Wnsa 1
116.793117.038
Jurs Wnsa 2
-126.187-126.453
Jurs Wnsa 3
-9.38955-9.40777
Jurs Wpsa 1
5.922586.01547
Jurs Wpsa 3
0.425850.42952
Num Pi Bonds
0
Tcm Name En
Herba EphedraeJointfir Ephedra
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
24.167
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.266
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
1.77
Admet Ext Ppb
-4.5925
Drug Likeness
0.763
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.975051.97523
Shadow Xyfrac
0.70879
Shadow Xzfrac
0.716520.71723
Shadow Yzfrac
0.72275
Strain Energy
15.8716.29
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
179.131
Molecular Sasa
373.611
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.30210.3032
Shadow Ylength
6.940386.94097
Shadow Zlength
5.394165.39476
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC(C(C1=CC=CC=C1)O)N(C)CC[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)CC[C@@H]([C@H](C1=CC=CC=C1)O)N(C)C
Molecular Savol
323.017
Molecule Weight
179.29
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
1.91678
Admet Solubility
-1.792
Canonical Smiles
CC(C(C1=CC=CC=C1)O)N(C)C
Herb Alias Names
(+)-N-Methylpseudoephedrine51018-28-1(1S,2S)-2-(dimethylamino)-1-phenylpropan-1-ol(1S,2S)-(+)-N-MethylpseudoephedrineN-MethylpseudoephedrineN-Methyl Pseudoephedrine6P8GZM6LZU(1S,2S)-N-Methylephedrined-(1s,2s)-methylpseudoephedrine
Minimized Energy
1.812.27
Molecular Weight
179.130180.140
Molecular Volume
166.01166.35
Molecular Weight
179.259179.26179.26 g/mol
Molecule Formula
C11H17NO
Num Macro Chains
0
Molecular Formula
C11H17NOC11H18NO+
Molecular Formula
C11H17NO
Molecular Formula
C11H17NO
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
47.278
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.839
Admet Ext Hepatotoxic
-9.88875
Admet Unknown Alog P98
0
Molecular Surface Area
221.59
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
2
Molecular Polar Surface Area
23.47
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.126
Admet Ext Ppb Applicability#Md
8.15897
Fda Maximum Daily Dose (Fdamdd)
0.0440.233
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.18069
Admet Ext Ppb Applicability#Mdpvalue
0.999964
Molecular Fractional Polar Surface Area
0.105
Admet Ext Hepatotoxic Applicability#Md
7.11271
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.709651
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.992904
Quantitative Estimate Of Drug Likeness（Qed）
0.763