IngredientID 16795

Desace

C47H74O19

Relationship Network

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Herb: 1Ingredient: 1Target: 12Links: 13

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16795
Core Entity Id: 21836
Source Entity Count: 1
Preferred Name: Desace
Name En
Pubchem Id: 28620
Smiles Canonical: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O
Molecular Formula: C47H74O19
Molecular Weight: 943.0900
Inchikey: OBATZBGFDSVCJD-LALPQLPRSA-N
Inchi: InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1
Isomeric Smiles: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O
Cas Id: 11029-69-9
Ob Score: 18.5999
Mol Logp: 0.0423
Num H Donors: 9
Num H Acceptors: 19
Num Rotatable Bonds: 10
Drug Likeness: 0.1030
Polar Surface Area: 282.0000
Molecular Volume: 628.0000
Alogp: 0.0000

Names

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

Name

Desace

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Desace

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Desace

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Desace

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Desace

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Desace

Role

preferred

Source

TCMBank

Preferred

Yes

Name

17598-65-1

Role

alias

Source

itcmdb_public

Preferred

Name

17598-65-1

Role

alias

Source

HERB_v2

Preferred

Name

Cedilanid-D

Role

alias

Source

HERB_v2

Preferred

Name

Cedilanid-D

Role

alias

Source

itcmdb_public

Preferred

Name

Deacetyllanatoside C

Role

alias

Source

HERB_v2

Preferred

Name

Deacetyllanatoside C

Role

alias

Source

itcmdb_public

Preferred

Name

Desacetyllanatoside C

Role

alias

Source

HERB_v2

Preferred

Name

Desacetyllanatoside C

Role

alias

Source

itcmdb_public

Preferred

Name

Deslanosido

Role

alias

Source

HERB_v2

Preferred

Name

Deslanosido

Role

alias

Source

itcmdb_public

Preferred

Name

Deslanosidum

Role

alias

Source

HERB_v2

Preferred

Name

Deslanosidum

Role

alias

Source

itcmdb_public

Preferred

Name

Lekozid

Role

alias

Source

HERB_v2

Preferred

Name

Lekozid

Role

alias

Source

itcmdb_public

Preferred

Name

Sediranido

Role

alias

Source

HERB_v2

Preferred

Name

Sediranido

Role

alias

Source

itcmdb_public

Preferred

Name

deslanoside

Role

alias

Source

HERB_v2

Preferred

Name

deslanoside

Role

alias

Source

itcmdb_public

Preferred

Name

descurainoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

17598-65-1Cedilanid-DDeacetyllanatoside CDesacetyllanatoside CDeslanosidoDeslanosidumLekozidSediranidodeslanosidedescurainoside

Cross References

Trusted external identifiers retained for this final record.

Cas

11029-69-9

Herb

HBIN023425HBIN023464

Npass

NPC208193

Tcmid

21798

Tcmsp

MOL008543

Sym Map

SMIT09815

Tcm Id

127721806422383223844986

Pub Chem

28620

Tcmbank

TCMBANKIN060282TCMBANKIN012717

Etcm Ingredient

Desacedescurainoside

Itcmdb Generated

ITX-INGREDIENT-56BD08DF3D37ITX-INGREDIENT-3C95017F72B7ITX-INGREDIENT-A30181A3E420

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1

Mol Wt

943.0900000000006

Cas Id

11029-69-9

Smiles

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O

37 Flag

C Count

Mol Log P

0.04230000000000744

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

OBATZBGFDSVCJD-LALPQLPRSA-N

Ob Score

18.5998739118.59987418.6

Suppress

Tcm Name

葶苈子

Tcm Name2

Descurainia sophia

Mol2 Path

/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/descurainoside.mol2

Num Hdonors

Tcm Name En

TING LI ZI

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

0.103

Num Hacceptors

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cough-suppressing and panting-calming medicinal

Isomeric Smiles

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O

Molecule Weight

943.21

Num H Acceptors

Canonical Smiles

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O

Herb Alias Names

deslanoside17598-65-1Desacetyllanatoside CDeacetyllanatoside CCedilanid-DDeslanosidoDeslanosidumSediranidoLekozid

Molecular Weight

942.480

Molecular Volume

628

Molecular Weight

943.08 g/mol

Molecular Formula

C47H74O19

Molecular Formula

C47H74O19

Molecular Formula

C47H74O19

Num Rotatable Bonds

Molecular Polar Surface Area

282

Fda Maximum Daily Dose (Fdamdd)

0.938

Quantitative Estimate Of Drug Likeness（Qed）

0.147