IngredientID 34087

Cynotoxin

C23H32O6

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Herb: 7Ingredient: 1Reference: 1Target: 12Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 34087
Core Entity Id: 41084
Source Entity Count: 1
Preferred Name: Cynotoxin
Name En
Pubchem Id: 6185
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])=O)([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4(O[H])C([H])([H])C5([H])[H])[C@@ ]5(O[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula: C23H32O6
Molecular Weight: 404.5030
Inchikey: ODJLBQGVINUMMR-HZXDTFASSA-N
Inchi: InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1
Isomeric Smiles: C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
Cas Id: 66-28-4
Ob Score: 99.9420
Mol Logp: 1.8982
Num H Donors: 3
Num H Acceptors: 6
Num Rotatable Bonds: 2
Drug Likeness: 0.4800
Polar Surface Area: 124.0000
Molecular Volume: 284.0000
Alogp: 0.0000

Names

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

Name

Cynotoxin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cynotoxin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cynotoxin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cynotoxin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cynotoxin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Strophanthidin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Strophanthidin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Strophanthidin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

strophanthidin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

桂竹糖芥;罗布麻;黑杠柳;福寿草;抗疲读毛选花;播娘蒿

Role

TCM_name

Source

TCMBank

Preferred

Name

GUI ZHU TANG JIE;LUO BU MA;HEI GANG LIU;FU SHOU CAO;KANG PI DU MAO XUAN HUA;BO NIANG HAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Treacle Erysimum;Dogbane;Black Silkvine;Amur Adonis;Kombe Strophanthus*;Flixweed Tansymustard Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

66-28-4

Role

alias

Source

HERB_v2

Preferred

Name

66-28-4

Role

alias

Source

itcmdb_public

Preferred

Name

Convallatoxigenin

Role

alias

Source

itcmdb_public

Preferred

Name

Convallatoxigenin

Role

alias

Source

HERB_v2

Preferred

Name

Corchorgenin

Role

alias

Source

HERB_v2

Preferred

Name

Corchorgenin

Role

alias

Source

itcmdb_public

Preferred

Name

Corchorin

Role

alias

Source

HERB_v2

Preferred

Name

Corchorin

Role

alias

Source

itcmdb_public

Preferred

Name

Corchoside A aglycon

Role

alias

Source

HERB_v2

Preferred

Name

Corchoside A aglycon

Role

alias

Source

itcmdb_public

Preferred

Name

Corchsularin

Role

alias

Source

HERB_v2

Preferred

Name

Corchsularin

Role

alias

Source

itcmdb_public

Preferred

Name

Erysimupicrone

Role

alias

Source

itcmdb_public

Preferred

Name

Erysimupicrone

Role

alias

Source

HERB_v2

Preferred

Name

Strophanthidine

Role

alias

Source

HERB_v2

Preferred

Name

Strophanthidine

Role

alias

Source

itcmdb_public

Preferred

Name

k-Strophanthidin

Role

alias

Source

HERB_v2

Preferred

Name

k-Strophanthidin

Role

alias

Source

itcmdb_public

Preferred

Name

strophanthidin

Role

alias

Source

HERB_v2

Preferred

Name

strophanthidin

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Strophanthidin桂竹糖芥;罗布麻;黑杠柳;福寿草;抗疲读毛选花;播娘蒿GUI ZHU TANG JIE;LUO BU MA;HEI GANG LIU;FU SHOU CAO;KANG PI DU MAO XUAN HUA;BO NIANG HAOTreacle Erysimum;Dogbane;Black Silkvine;Amur Adonis;Kombe Strophanthus*;Flixweed Tansymustard Seed66-28-4ConvallatoxigeninCorchorgeninCorchorinCorchoside A aglyconCorchsularinErysimupicroneStrophanthidinek-Strophanthidin

Cross References

Trusted external identifiers retained for this final record.

Cas

66-28-4

Herb

HBIN022487HBIN044986

Npass

NPC115850NPC72772

Tcmid

20381

Tcmsp

MOL003908

Sym Map

SMIT05910

Tcm Id

2397023971742

Pub Chem

6185

Tcmbank

TCMBANKIN023723TCMBANKIN052857TCMBANKIN060106

Etcm Ingredient

Strophanthidin

Itcmdb Generated

ITX-INGREDIENT-B6225C99FF7FITX-INGREDIENT-D26740D40DE2ITX-INGREDIENT-E3D844A1641A

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1

Mol Wt

404.5030000000002

Cas Id

66-28-4

Smiles

C1([H])([H])C([H])([H])[C@](C([H])=O)([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4(O[H])C([H])([H])C5([H])[H])[C@@ ]5(O[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@](C([H])=O)([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@@] 5(O[H])C([H])([H])[C@@]1([H])O[H]CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O

37 Flag

C Count

Mol Log P

1.8982

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

ODJLBQGVINUMMR-HZXDTFASSA-N

Ob Score

99.94299.9424519499.942452

Suppress

Tcm Name

桂竹糖芥;罗布麻;黑杠柳;福寿草;抗疲读毛选花;播娘蒿葶苈子

Tcm Name2

Descurainia sophiaGUI ZHU TANG JIE;LUO BU MA;HEI GANG LIU;FU SHOU CAO;KANG PI DU MAO XUAN HUA;BO NIANG HAO

Mol2 Path

/TCM_database/2003_3d_all/7944.mol2/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/葶苈子/Descurainia sophia/Structure/strophanthidin.mol2

Reference

5, 1521, 2498, 2548

Num Hdonors

Tcm Name En

TING LI ZITreacle Erysimum;Dogbane;Black Silkvine;Amur Adonis;Kombe Strophanthus*;Flixweed Tansymustard Seed

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

3.止咳平喘药(11-11)

Num H Donors

Drug Likeness

0.48

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cough-suppressing and panting-calming medicinal

Isomeric Smiles

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O

Molecule Weight

404.55

Num H Acceptors

Canonical Smiles

CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O

Herb Alias Names

strophanthidin66-28-4ConvallatoxigeninStrophanthidineCorchsularink-StrophanthidinCorchorgeninCorchorinErysimupicroneCorchoside A aglycon

Molecular Weight

404.220

Molecular Volume

284

Molecular Weight

404.5g/mol420

Molecular Formula

C23H32O6

Molecular Formula

C23H32O6C23H32O7

Molecular Formula

C23H32O6

Num Rotatable Bonds

Molecular Polar Surface Area

124

Fda Maximum Daily Dose (Fdamdd)

0.970

Quantitative Estimate Of Drug Likeness（Qed）

0.564