ITCMDBv1
IngredientID 23045

Isotetandrine

C38H42N2O6

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23045
Core Entity Id
28803
Source Entity Count
1
Preferred Name
Isotetandrine
Name En
Pubchem Id
5351212
Smiles Canonical
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Molecular Formula
C38H42N2O6
Molecular Weight
622.7620
Inchikey
WVTKBKWTSCPRNU-IHLOFXLRSA-N
Inchi
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Cas Id
477-57-6
Ob Score
10.4220
Mol Logp
7.1624
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.2380
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Isotetandrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isotetandrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isotetandrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(S,R)-Isotetrandrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,R)-Isotetrandrine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-ISOTETRANDRINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-ISOTETRANDRINE
Role
alias
Source
HERB_v2
Preferred
No
Name
99JX36W62B
Role
alias
Source
itcmdb_public
Preferred
No
Name
99JX36W62B
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504757
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504757
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosinomenine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosinomenine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isotetrandrine, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isotetrandrine, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,O-Dimethylpeinamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N,O-Dimethylpeinamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylpenduline
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylpenduline
Role
alias
Source
HERB_v2
Preferred
No
Name
Penduline, O-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Penduline, O-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-99JX36W62B
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-99JX36W62B
Role
alias
Source
itcmdb_public
Preferred
No
Name
白药子;蝙蝠葛根;彩纹千金藤;方剂;防己;汉防己;青木香;锡生藤;银不换
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YAO ZI; BIAN FU GE GEN; CAI WEN QIAN JIN TENG;FANG JI; HAN FANG JI; QING MU XIANG; XI SHENG TENG; YIN BU HUAN; BIAN FU GE GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Stephania; Asiatic Moonseed Root; DiscoIor Stephania*; Fourstamen Stephania;Yellowmouth Dutchmanspipe ; Slender Dutchmanspipe Root ; Common Cissampelos; Barbate CycIea;Asiatic Moonseed Root
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(S,R)-Isotetrandrine1-ISOTETRANDRINE99JX36W62BCHEMBL504757Isosinomenine AIsotetrandrine, (-)-N,O-DimethylpeinamineO-MethylpendulinePenduline, O-methyl-UNII-99JX36W62B白药子;蝙蝠葛根;彩纹千金藤;方剂;防己;汉防己;青木香;锡生藤;银不换BAI YAO ZI; BIAN FU GE GEN; CAI WEN QIAN JIN TENG;FANG JI; HAN FANG JI; QING MU XIANG; XI SHENG TENG; YIN BU HUAN; BIAN FU GE GENOriental Stephania; Asiatic Moonseed Root; DiscoIor Stephania*; Fourstamen Stephania;Yellowmouth Dutchmanspipe ; Slender Dutchmanspipe Root ; Common Cissampelos; Barbate CycIea;Asiatic Moonseed Root

Cross References

Trusted external identifiers retained for this final record.

Cas
477-57-6
Herb
HBIN031296
Npass
NPC10908
Tcmid
1173313708
Tcmsp
MOL008254
Sym Map
SMIT01469SMIT09568SMIT16453
Tcm Id
3328
Pub Chem
5351212
Tcmbank
TCMBANKIN054540
Itcmdb Generated
ITX-INGREDIENT-1DEECF5507DF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1
Mol Wt
622.7620000000003
Cas Id
477-57-6
Smiles
c1([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2c([C@]([H])(C([H])([H])c3c([H])c(Oc4c([H])c([H])c(C([H])([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])C5([H])[H])c(c5c([H])c6OC([H])([H])[H])c([H])c6O2)c([H] )c4[H])c(OC([H])([H])[H])c([H])c3[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c17
Mol Log P
7.162400000000011
Version
v1,v2
In Ch Ikey
WVTKBKWTSCPRNU-IHLOFXLRSA-N
Ob Score
10.42210.42245431
Suppress
0
Tcm Name
白药子;蝙蝠葛根;彩纹千金藤;方剂;防己;汉防己;青木香;锡生藤;银不换
Tcm Name2
BAI YAO ZI; BIAN FU GE GEN; CAI WEN QIAN JIN TENG;FANG JI; HAN FANG JI; QING MU XIANG; XI SHENG TENG; YIN BU HUAN; BIAN FU GE GEN
Mol2 Path
/TCM_database/2003_3d_all/8340.mol2
Reference
5, 658, 660, 4416, 5501, 5507, 5508
Num Hdonors
0
Tcm Name En
Oriental Stephania; Asiatic Moonseed Root; DiscoIor Stephania*; Fourstamen Stephania;Yellowmouth Dutchmanspipe ; Slender Dutchmanspipe Root ; Common Cissampelos; Barbate CycIea;Asiatic Moonseed Root
Drug Likeness
0.238
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Molecule Weight
622.82
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC
Herb Alias Names
O-MethylpendulineN,O-DimethylpeinaminePenduline, O-methyl-(S,R)-IsotetrandrineIsotetrandrine, (-)-99JX36W62B1-ISOTETRANDRINEUNII-99JX36W62BIsosinomenine ACHEMBL504757
Molecular Formula
C38H42N2O6
Molecular Formula
C38H42N2O6
Num Rotatable Bonds
4