IngredientID 20519

Glycoside k

C29H44O12

Relationship Network

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Herb: 9Ingredient: 1Meta-analysis: 1Target: 12Links: 22

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20519
Core Entity Id: 25989
Source Entity Count: 1
Preferred Name: Glycoside k
Name En
Pubchem Id: 439501
Smiles Canonical: C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])O[H])([C@@]([H])([C@@](O[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[C@@]6([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O6
Molecular Formula: C29H44O12
Molecular Weight: 584.6590
Inchikey: LPMXVESGRSUGHW-HBYQJFLCSA-N
Inchi: InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
Cas Id
Ob Score: 18.4400
Mol Logp: -1.5150
Num H Donors: 8
Num H Acceptors: 12
Num Rotatable Bonds: 4
Drug Likeness: 0.1400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

G-strophanthin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

G-strophanthin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Glycoside K

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Glycoside K

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Glycoside k

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Glycoside k

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

g-Strophanthin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

旋花羊角拗

Role

TCM_name

Source

TCMBank

Preferred

Name

XUAN HUA YANG JIAO AO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Spinyflower Strophanthus

Role

TCM_name_en

Source

TCMBank

Preferred

Name

630-60-4

Role

alias

Source

itcmdb_public

Preferred

Name

630-60-4

Role

alias

Source

HERB_v2

Preferred

Name

Acocantherin

Role

alias

Source

HERB_v2

Preferred

Name

Acocantherin

Role

alias

Source

itcmdb_public

Preferred

Name

G-Strophanthin

Role

alias

Source

itcmdb_public

Preferred

Name

G-Strophanthin

Role

alias

Source

HERB_v2

Preferred

Name

Gratus strophanthin

Role

alias

Source

itcmdb_public

Preferred

Name

Gratus strophanthin

Role

alias

Source

HERB_v2

Preferred

Name

Ouabagenin L-rhamnoside

Role

alias

Source

itcmdb_public

Preferred

Name

Ouabagenin L-rhamnoside

Role

alias

Source

HERB_v2

Preferred

Name

Ouabain anhydrous

Role

alias

Source

itcmdb_public

Preferred

Name

Ouabain anhydrous

Role

alias

Source

HERB_v2

Preferred

Name

Ouabaine

Role

alias

Source

HERB_v2

Preferred

Name

Ouabaine

Role

alias

Source

itcmdb_public

Preferred

Name

Oubain

Role

alias

Source

itcmdb_public

Preferred

Name

Oubain

Role

alias

Source

HERB_v2

Preferred

Name

Purostrophan

Role

alias

Source

HERB_v2

Preferred

Name

Purostrophan

Role

alias

Source

itcmdb_public

Preferred

Name

ouabain

Role

alias

Source

itcmdb_public

Preferred

Name

ouabain

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

G-strophanthin旋花羊角拗XUAN HUA YANG JIAO AOSpinyflower Strophanthus630-60-4AcocantherinGratus strophanthinOuabagenin L-rhamnosideOuabain anhydrousOuabaineOubainPurostrophanouabain

Cross References

Trusted external identifiers retained for this final record.

Hit

C0272

Herb

HBIN028167HBIN028442HBIN038410

Npass

NPC196839NPC83287

Tcmid

23433243392524334668

Tcmsp

MOL005655

Sym Map

SMIT07381

Tcm Id

14630389618632

Pub Chem

439501

Tcmbank

TCMBANKIN029475TCMBANKIN060241

Etcm Ingredient

Glycoside K

Itcmdb Generated

ITX-INGREDIENT-152CA0C34111ITX-INGREDIENT-D6777E8FF9F6

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1

Mol Wt

584.6590000000007

Smiles

C1([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])O[H])([C@@]([H])([C@@](O[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[C@@]6([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O6

Mol Log P

-1.514999999999997

Version

v1,v2

In Ch Ikey

LPMXVESGRSUGHW-HBYQJFLCSA-N

Ob Score

18.4418.44038568

Suppress

Tcm Name

旋花羊角拗

Tcm Name2

XUAN HUA YANG JIAO AO

Mol2 Path

/TCM_database/2003_3d_all/7947.mol2

Reference

6586611395

Num Hdonors

Tcm Name En

Spinyflower Strophanthus

Drug Likeness

0.14

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O

Molecule Weight

803.06

Canonical Smiles

CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O

Herb Alias Names

ouabainG-StrophanthinOuabaineGratus strophanthinOuabagenin L-rhamnosideOubainPurostrophanAcocantherinOuabain anhydrous630-60-4

Molecular Weight

802.440

Molecular Weight

584.7 g/mol

Molecular Formula

C40H66O16

Molecular Formula

C29H44O12

Molecular Formula

C29H44O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.019

Quantitative Estimate Of Drug Likeness（Qed）

0.126