ITCMDBv1
IngredientID 35324

Tnp00326

C38H42N2O6

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35324
Core Entity Id
42451
Source Entity Count
1
Preferred Name
Tnp00326
Name En
Pubchem Id
457825
Smiles Canonical
C1([H])([H])C([H])([H])c2c(c(Oc3c([H])c([C@]([H])(C([H])([H])c(c([H])c([H])c(Oc(c([H])c4C5([H])[H])c(OC([H])([H])[H])c([H])c4[H])c6[H])c6[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c([H])c3OC([H])([H ])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])[C@@]5([H])N1C([H])([H])[H]
Molecular Formula
C38H42N2O6
Molecular Weight
622.7620
Inchikey
WVTKBKWTSCPRNU-KYJUHHDHSA-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+/m0/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
518-34-3
Ob Score
26.6397
Mol Logp
7.1624
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.2380
Polar Surface Area
62.0000
Molecular Volume
430.0000
Alogp
7.0000

Names

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

Name
Tnp00326
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hanfangchin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isotetrandrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isotetrandrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isotetrandrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tetrandrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetrandrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrandrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetrandrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tnp00326
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tnp00326
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tnp00326
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
硬水黄连; 华南功劳木; 香唐松草; 小果唐松草; 华南功劳子; 烟锅草; 白药子; 日本小檗; 金丝马尾连; 狭序唐松草; 华南功劳叶; 马尾连; 银不换; 大叶唐松草; 瓣蕊唐松草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄耆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SHUI HUANG LIAN; HUA NAN GONG LAO MU; XIANG TANG SONG CAO; XIAO GUO TANG SONG CAO; HUA NAN GONG LAO ZI; YAN GUO CAO; BAI YAO ZI; RI BEN XIAO BO; JIN SI MA WEI LIAN; XIA XU TANG SONG CAO; HUA NAN GONG LAO YE; MA WEI LIAN; YIN BU HUAN; DA YE TANG SONG CAO; BAN RUI TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
膜荚黄耆Astragalus membranaceus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Astragalus root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Slim-top Meadowrue; Japanese Mahonia; Tibetan Meadowrue; Smallfruit Meadowrue; Japanese Mahonia Fruit; East-Asia Low Meadowrue; Oriental Stephania; Japanese Barberry; Gold-enthread Meadowrue; Narrowraceme Meadowrue; Japanese Mahonia Leaf; Manyleaf Meadowrue; Barbate Cyclea; Faber Meadowrue; Petalformed Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Tetrandrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Tetrandrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(R,S)-Tetrandrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R,S)-Tetrandrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,S)-Tetrandrine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,S)-Tetrandrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-ISOTETRANDRINE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-ISOTETRANDRINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
477-57-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
477-57-6
Role
alias
Source
HERB_v2
Preferred
No
Name
518-34-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
518-34-3
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Tetrandrine
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Tetrandrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Tetrandine
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Tetrandine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fanchinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Fanchinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosinomenin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosinomenin A
Role
alias
Source
itcmdb_public
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
itcmdb_public
Preferred
No
Name
Isotetrandrine
Role
alias
Source
HERB_v2
Preferred
No
Name
O,O'-Dimethylobamegine
Role
alias
Source
HERB_v2
Preferred
No
Name
O,O'-Dimethylobamegine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O,O'-Dimethylstepholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O,O'-Dimethylstepholine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylberbamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylberbamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinomenine A
Role
alias
Source
HERB_v2
Preferred
No
Name
Sinomenine A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrandrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrandrin
Role
alias
Source
HERB_v2
Preferred
No
Name
hanjisong
Role
alias
Source
HERB_v2
Preferred
No
Name
hanjisong
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Menisine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
防己
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FANG JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fourstamen Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
哥仑比亚木瓣树*-Columbia Xylopia*
Role
alias
Source
TCMBank
Preferred
No
Name
方剂-FANG JI
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Hanfangchin AIsotetrandrineTetrandrine硬水黄连; 华南功劳木; 香唐松草; 小果唐松草; 华南功劳子; 烟锅草; 白药子; 日本小檗; 金丝马尾连; 狭序唐松草; 华南功劳叶; 马尾连; 银不换; 大叶唐松草; 瓣蕊唐松草黄耆YING SHUI HUANG LIAN; HUA NAN GONG LAO MU; XIANG TANG SONG CAO; XIAO GUO TANG SONG CAO; HUA NAN GONG LAO ZI; YAN GUO CAO; BAI YAO ZI; RI BEN XIAO BO; JIN SI MA WEI LIAN; XIA XU TANG SONG CAO; HUA NAN GONG LAO YE; MA WEI LIAN; YIN BU HUAN; DA YE TANG SONG CAO; BAN RUI TANG SONG CAO膜荚黄耆Astragalus membranaceusAstragalus rootSlim-top Meadowrue; Japanese Mahonia; Tibetan Meadowrue; Smallfruit Meadowrue; Japanese Mahonia Fruit; East-Asia Low Meadowrue; Oriental Stephania; Japanese Barberry; Gold-enthread Meadowrue; Narrowraceme Meadowrue; Japanese Mahonia Leaf; Manyleaf Meadowrue; Barbate Cyclea; Faber Meadowrue; Petalformed Meadowrue(+)-Tetrandrine(R,S)-Tetrandrine(S,S)-Tetrandrine1-ISOTETRANDRINE477-57-6518-34-3D-TetrandrineDL-TetrandineFanchinineIsosinomenin AIsosinomenine AO,O'-DimethylobamegineO,O'-DimethylstepholineO-MethylberbamineSinomenine ATetrandrinhanjisong13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinalMenisine防己FANG JIFourstamen Stephania哥仑比亚木瓣树*-Columbia Xylopia*方剂-FANG JI

Cross References

Trusted external identifiers retained for this final record.

Cas
518-34-3
Hit
C0070
Herb
HBIN046110HBIN046503
Npass
NPC115284NPC76682
Tcmid
21190
Tcmsp
MOL002330MOL002343
Sym Map
SMIT00150SMIT04592
Tcm Id
530
Pub Chem
4578255321894542273078
Tcmbank
TCMBANKIN034683TCMBANKIN054704TCMBANKIN056491
Drug Bank
DB14066
Etcm Ingredient
Isotetrandrine
Itcmdb Generated
ITX-INGREDIENT-34E1021EBCBEITX-INGREDIENT-469F7BC71522ITX-INGREDIENT-D8FE2F5EBC05ITX-INGREDIENT-A729B07ECF6B

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
7
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+/m0/s1InChI=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-/m0/s1
Mol Wt
622.7620000000003
Cas Id
518-34-3
Smiles
C1([H])([H])C([H])([H])c2c(c(Oc3c([H])c([C@]([H])(C([H])([H])c(c([H])c([H])c(Oc(c([H])c4C5([H])[H])c(OC([H])([H])[H])c([H])c4[H])c6[H])c6[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c([H])c3OC([H])([H ])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])[C@@]5([H])N1C([H])([H])[H]C1([H])([H])C([H])([H])c2c(c(Oc3c([H])c([C@]([H])(C([H])([H])c(c([H])c([H])c4Oc(c(OC([H])([H])[H])c([H])c5[H])c([H])c5C6([H])[H])c([H])c4[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c([H])c3OC([H])([H ])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])[C@@]6([H])N1C([H])([H])[H]
37 Flag
37
C Count
38
Mol Log P
7.162400000000011
N Count
2
O Count
6
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
WVTKBKWTSCPRNU-KYJUHHDHSA-NWVTKBKWTSCPRNU-XZWHSSHBSA-N
Ob Score
26.6397411126.6435.74235.7420946
Suppress
0
Tcm Name
硬水黄连; 华南功劳木; 香唐松草; 小果唐松草; 华南功劳子; 烟锅草; 白药子; 日本小檗; 金丝马尾连; 狭序唐松草; 华南功劳叶; 马尾连; 银不换; 大叶唐松草; 瓣蕊唐松草黄耆
Tcm Name2
YING SHUI HUANG LIAN; HUA NAN GONG LAO MU; XIANG TANG SONG CAO; XIAO GUO TANG SONG CAO; HUA NAN GONG LAO ZI; YAN GUO CAO; BAI YAO ZI; RI BEN XIAO BO; JIN SI MA WEI LIAN; XIA XU TANG SONG CAO; HUA NAN GONG LAO YE; MA WEI LIAN; YIN BU HUAN; DA YE TANG SONG CAO; BAN RUI TANG SONG CAO膜荚黄耆Astragalus membranaceus
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/黄耆/膜荚黄耆Astragalus membranaceus/structure/3D/Tetrandrine.mol2/TCM_database/2003_3d_all/4552.mol2
Reference
6, 658, 5508
Num Hdonors
0
Tcm Name En
Astragalus rootSlim-top Meadowrue; Japanese Mahonia; Tibetan Meadowrue; Smallfruit Meadowrue; Japanese Mahonia Fruit; East-Asia Low Meadowrue; Oriental Stephania; Japanese Barberry; Gold-enthread Meadowrue; Narrowraceme Meadowrue; Japanese Mahonia Leaf; Manyleaf Meadowrue; Barbate Cyclea; Faber Meadowrue; Petalformed Meadowrue
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
0
Drug Likeness
0.238
Num Hacceptors
8
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
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)OCCN1CCC2=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
Num H Acceptors
8
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
518-34-3D-Tetrandrine(+)-TetrandrineTetrandrinFanchinineSinomenine A(S,S)-TetrandrinehanjisongDL-Tetrandine
Molecular Weight
622.300
Molecular Volume
430
Molecular Weight
623
Molecule Formula
C37H37N2O7|C38H42N2O6C38H42N2O6
Molecular Formula
C38H42N2O6
Molecular Formula
C38H42N2O6
Molecular Formula
C38H42N2O6
Num Rotatable Bonds
4
Num Rotatable Bonds
4
Molecular Polar Surface Area
62
Fda Maximum Daily Dose (Fdamdd)
0.993
Quantitative Estimate Of Drug Likeness（Qed）
0.238