IngredientID 13161

Songorine

C22H31NO3

Relationship Network

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Herb: 11Ingredient: 1Reference: 1Target: 4Links: 18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13161
Core Entity Id: 17797
Source Entity Count: 1
Preferred Name: Songorine
Name En
Pubchem Id: 102004888
Smiles Canonical: C1([H])([H])[C@]([H])(O[H])[C@]2([C@@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@@]4(C([H])([H])[C@@]([H])(C(=C([H])[H])[C@@]4([H])O[H])C(=O)C5([H])[H])[C@@]25[H])C6([H])[H])[C@@]6([H] )[C@@]3(C([H])([H])[H])C1([H])[H]
Molecular Formula: C22H31NO3
Molecular Weight: 357.4940
Inchikey: CBOSLVQFGANWTL-DVPYZRQCSA-N
Inchi: InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1
Isomeric Smiles: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C
Cas Id
Ob Score: 24.4610
Mol Logp: 2.0000
Num H Donors: 2
Num H Acceptors: 4
Num Rotatable Bonds: 1
Drug Likeness: 0.7050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Songorine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Bullatine G

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bullatine G

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Bullatine g

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bullatine g

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Songorine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Songorine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Songorine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

songorine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

songorine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

宣威乌头; 乌头(川乌); 多根乌头; 山地乌头; 准噶尔乌头

Role

TCM_name

Source

TCMBank

Preferred

Name

雪上一支蒿;乌头(川乌)

Role

TCM_name

Source

TCMBank

Preferred

Name

XUAN WEI WU TOU; WU TOU; DUO GEN WU TOU; SHAN DI WU TOU; ZHUN GE ER WU TOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Haoryanther Paoshan Monkshood; Common Monkshood; Manyroot Monkshood; Country Monkshood; Dzungaria Monkshood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1R,2R,5S,7R,8R,9R,13R,16S,17R)-11-ETHYL-7,16-DIHYDROXY-13-METHYL-6-METHYLIDENE-11-AZAHEXACYCLO[7.7.2.1?,?.0(1),(1)?.0(2),?.0(1)(3),(1)?]NONADECAN-4-ONE

Role

alias

Source

SymMap_v2

Preferred

Name

(1R,2R,5S,7R,8R,9R,13R,16S,17R)-11-ETHYL-7,16-DIHYDROXY-13-METHYL-6-METHYLIDENE-11-AZAHEXACYCLO[7.7.2.1?,?.0(1),(1)?.0(2),?.0(1)(3),(1)?]NONADECAN-4-ONE

Role

alias

Source

TCMBank

Preferred

Name

509-24-0

Role

alias

Source

SymMap_v2

Preferred

Name

509-24-0

Role

alias

Source

TCMBank

Preferred

Name

509-24-0

Role

alias

Source

itcmdb_public

Preferred

Name

509-24-0

Role

alias

Source

HERB_v2

Preferred

Name

AKOS030502518

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS030502518

Role

alias

Source

TCMBank

Preferred

Name

BG01646908

Role

alias

Source

TCMBank

Preferred

Name

BG01646908

Role

alias

Source

SymMap_v2

Preferred

Name

Bullatine

Role

alias

Source

itcmdb_public

Preferred

Name

Bullatine

Role

alias

Source

HERB_v2

Preferred

Name

Bullatine G

Role

alias

Source

itcmdb_public

Preferred

Name

Bullatine G

Role

alias

Source

HERB_v2

Preferred

Name

C08707

Role

alias

Source

SymMap_v2

Preferred

Name

C08707

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9196

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:9196

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-002-525-082

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-002-525-082

Role

alias

Source

TCMBank

Preferred

Name

NAPELLONIN

Role

alias

Source

itcmdb_public

Preferred

Name

NAPELLONIN

Role

alias

Source

HERB_v2

Preferred

Name

Napellonine

Role

alias

Source

TCMBank

Preferred

Name

Napellonine

Role

alias

Source

HERB_v2

Preferred

Name

Napellonine

Role

alias

Source

itcmdb_public

Preferred

Name

Napellonine

Role

alias

Source

SymMap_v2

Preferred

Name

STOCK1N-51040

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-51040

Role

alias

Source

SymMap_v2

Preferred

Name

Songorin

Role

alias

Source

itcmdb_public

Preferred

Name

Songorin

Role

alias

Source

HERB_v2

Preferred

Name

Songorine

Role

alias

Source

itcmdb_public

Preferred

Name

Songorine

Role

alias

Source

TCMBank

Preferred

Name

Songorine

Role

alias

Source

SymMap_v2

Preferred

Name

Songorine

Role

alias

Source

HERB_v2

Preferred

Name

UNII-64E5D8C741

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-64E5D8C741

Role

alias

Source

HERB_v2

Preferred

Name

Xuan-Wu 2

Role

alias

Source

itcmdb_public

Preferred

Name

Xuan-Wu 2

Role

alias

Source

HERB_v2

Preferred

Name

Zongorine

Role

alias

Source

TCMBank

Preferred

Name

Zongorine

Role

alias

Source

SymMap_v2

Preferred

Name

Zongorine

Role

alias

Source

HERB_v2

Preferred

Name

Zongorine

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Bullatine G宣威乌头; 乌头(川乌); 多根乌头; 山地乌头; 准噶尔乌头雪上一支蒿;乌头(川乌)XUAN WEI WU TOU; WU TOU; DUO GEN WU TOU; SHAN DI WU TOU; ZHUN GE ER WU TOUHaoryanther Paoshan Monkshood; Common Monkshood; Manyroot Monkshood; Country Monkshood; Dzungaria Monkshood(1R,2R,5S,7R,8R,9R,13R,16S,17R)-11-ETHYL-7,16-DIHYDROXY-13-METHYL-6-METHYLIDENE-11-AZAHEXACYCLO[7.7.2.1?,?.0(1),(1)?.0(2),?.0(1)(3),(1)?]NONADECAN-4-ONE509-24-0AKOS030502518BG01646908BullatineC08707CHEBI:9196MolPort-002-525-082NAPELLONINNapellonineSTOCK1N-51040SongorinUNII-64E5D8C741Xuan-Wu 2Zongorine

Cross References

Trusted external identifiers retained for this final record.

Cas

509-24-0

Herb

HBIN019018HBIN044335

Tcmid

200602742

Tcmsp

MOL002431

Sym Map

SMIT00158

Tcm Id

23927905

Pub Chem

10200488812070613903122113929180414615904520055028446601726915738714569467728268998114429

Tcmbank

TCMBANKIN010033TCMBANKIN011719TCMBANKIN057273TCMBANKIN057889

Etcm Ingredient

Bullatine Gsongorine

Itcmdb Generated

ITX-INGREDIENT-1E8C06578C71ITX-INGREDIENT-64A83926637CITX-INGREDIENT-CC4E99E261CAITX-INGREDIENT-F7DC7076346C

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

In Ch I

InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1

Mol Wt

357.4940000000001

Smiles

C1([H])([H])[C@]([H])(O[H])[C@]2([C@@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@@]4(C([H])([H])[C@@]([H])(C(=C([H])[H])[C@@]4([H])O[H])C(=O)C5([H])[H])[C@@]25[H])C6([H])[H])[C@@]6([H] )[C@@]3(C([H])([H])[H])C1([H])[H]C1([H])([H])[C@]([H])(O[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@@]4(C([H])([H])[C@@]([H])(C(=O)C5([H])[H])C(=C([H])[H])[C@]4(O[H])[H])[C@]25[H])C6([H])[H])[C@@]6([H])[C @@]3(C([H])([H])[H])C1([H])[H]CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C

Mol Log P

Version

v1,v2

In Ch Ikey

CBOSLVQFGANWTL-DVPYZRQCSA-N

Ob Score

24.46124.46132624.46132625

Suppress

Tcm Name

宣威乌头; 乌头(川乌); 多根乌头; 山地乌头; 准噶尔乌头雪上一支蒿;乌头(川乌)

Tcm Name2

XUAN WEI WU TOU; WU TOU; DUO GEN WU TOU; SHAN DI WU TOU; ZHUN GE ER WU TOUXUE SHANG YI ZHI HAO

Mol2 Path

/TCM_database/2003_3d_all/1012.mol2/TCM_database/2003_3d_all/7808.mol2

Reference

4, 6, 239, 461, 6606, 658

Num Hdonors

Tcm Name En

Haoryanther Paoshan Monkshood; Common Monkshood; Manyroot Monkshood; Country Monkshood; Dzungaria MonkshoodShortstalk Monkshood

Drug Likeness

0.705

Num Hacceptors

Isomeric Smiles

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C

Molecule Weight

357.54

Canonical Smiles

CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C

Herb Alias Names

SongorineSongorin509-24-0BullatineXuan-Wu 2ZongorineNapellonineNAPELLONINUNII-64E5D8C741

Molecular Weight

357.230

Molecular Weight

357.49357.5 g/mol

Molecule Formula

C22H31NO3

Molecular Formula

C22H31NO3

Molecular Formula

C22H31NO3

Molecular Formula

C22H31NO3

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.9260.949

Quantitative Estimate Of Drug Likeness（Qed）

0.782