IngredientID 13936

Caudoside

C30H44O9

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Herb: 4Ingredient: 1Links: 4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13936
Core Entity Id: 18659
Source Entity Count: 1
Preferred Name: Caudoside
Name En: Caudoside
Pubchem Id: 120676
Smiles Canonical: C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)[C@]([H])(O[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([H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O6
Molecular Formula: C30H44O9
Molecular Weight: 548.6730
Inchikey: NHHVCMQEIZXJDB-UHFFFAOYSA-N
Inchi: InChI=1S/C30H44O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,27,32,34-35H,5-10,12-14H2,1-4H3
Isomeric Smiles: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(=O)C(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O
Cas Id
Ob Score
Mol Logp: 2.2892
Num H Donors: 3
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.3580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Caudoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Caudoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Caudoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Caudoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

羊角拗子

Role

TCM_name

Source

TCMBank

Preferred

Name

YANG JIAO AO ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Divaricate Strophanthus Seed

Role

TCM_name_en

Source

TCMBank

Preferred

Name

464-76-6

Role

alias

Source

HERB_v2

Preferred

Name

464-76-6

Role

alias

Source

itcmdb_public

Preferred

Name

Caudogenin-L-oleandrosid

Role

alias

Source

HERB_v2

Preferred

Name

Caudogenin-L-oleandrosid

Role

alias

Source

itcmdb_public

Preferred

Name

Caudogenin-L-oleandrosid [German]

Role

alias

Source

itcmdb_public

Preferred

Name

Caudogenin-L-oleandrosid [German]

Role

alias

Source

HERB_v2

Preferred

Name

Caudosid

Role

alias

Source

itcmdb_public

Preferred

Name

Caudosid

Role

alias

Source

HERB_v2

Preferred

Name

Caudosid [German]

Role

alias

Source

HERB_v2

Preferred

Name

Caudosid [German]

Role

alias

Source

itcmdb_public

Preferred

Name

Sarmutogenin-D-sarmentosid [German]

Role

alias

Source

itcmdb_public

Preferred

Name

Sarmutogenin-D-sarmentosid [German]

Role

alias

Source

HERB_v2

Preferred

Name

Sarmutosid

Role

alias

Source

itcmdb_public

Preferred

Name

Sarmutosid

Role

alias

Source

HERB_v2

Preferred

Name

Sarmutosid [German]

Role

alias

Source

HERB_v2

Preferred

Name

Sarmutosid [German]

Role

alias

Source

itcmdb_public

Preferred

Name

Sarmutoside

Role

alias

Source

HERB_v2

Preferred

Name

Sarmutoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

羊角拗子YANG JIAO AO ZIDivaricate Strophanthus Seed464-76-6Caudogenin-L-oleandrosidCaudogenin-L-oleandrosid [German]CaudosidCaudosid [German]Sarmutogenin-D-sarmentosid [German]SarmutosidSarmutosid [German]Sarmutoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019969HBIN043182

Npass

NPC138660

Tcmid

193663331

Tcm Id

5839

Pub Chem

120676

Tcmbank

TCMBANKIN051213TCMBANKIN060280

Etcm Ingredient

Caudoside

Itcmdb Generated

ITX-INGREDIENT-0CDFBA64F471ITX-INGREDIENT-617DE4F0B19F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H44O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,27,32,34-35H,5-10,12-14H2,1-4H3

Mol Wt

548.6730000000003

Smiles

C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)[C@]([H])(O[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([H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O6

Mol Log P

2.289200000000001

In Ch Ikey

NHHVCMQEIZXJDB-UHFFFAOYSA-N

Tcm Name

羊角拗子

Tcm Name2

YANG JIAO AO ZI

Mol2 Path

/TCM_database/2003_3d_all/1262.mol2

Reference

Num Hdonors

Tcm Name En

Divaricate Strophanthus Seed

Drug Likeness

0.358

Num Hacceptors

Isomeric Smiles

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(=O)C(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O

Canonical Smiles

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(=O)C(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O

Herb Alias Names

464-76-6Caudosid [German]SarmutosideCaudosidSarmutosid [German]SarmutosidCaudogenin-L-oleandrosid [German]Caudogenin-L-oleandrosidSarmutogenin-D-sarmentosid [German]

Molecular Weight

548.300

Molecular Weight

548.7 g/mol

Molecular Formula

C30H44O9

Molecular Formula

C30H44O9

Molecular Formula

C30H44O9

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.957

Quantitative Estimate Of Drug Likeness（Qed）

0.418