IngredientID 33885

Stebisimine

C36H34N2O6

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33885
Core Entity Id: 40861
Source Entity Count: 1
Preferred Name: Stebisimine
Name En
Pubchem Id: 3083913
Smiles Canonical: COC1=C2C=C(CC3=NCCC4=CC(=C(C=C43)OC5=C6C(=CC(=C5OC)OC)CCN=C6CC7=CC=C(O2)C=C7)OC)C=C1
Molecular Formula: C36H34N2O6
Molecular Weight: 590.6760
Inchikey: PPHBQUYBKOCYSQ-UHFFFAOYSA-N
Inchi: InChI=1S/C36H34N2O6/c1-39-29-10-7-22-16-27-26-20-32(30(40-2)18-23(26)11-13-37-27)44-36-34-24(19-33(41-3)35(36)42-4)12-14-38-28(34)15-21-5-8-25(9-6-21)43-31(29)17-22/h5-10,17-20H,11-16H2,1-4H3
Isomeric Smiles: COC1=C2C=C(CC3=NCCC4=CC(=C(C=C43)OC5=C6C(=CC(=C5OC)OC)CCN=C6CC7=CC=C(O2)C=C7)OC)C=C1
Cas Id
Ob Score
Mol Logp: 6.7948
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.2600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Stebisimine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Stebisimine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Stebisimine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

stebisimine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline, 3,5,18,19-tetrahydro-9,21,22,26-tetramethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline, 3,5,18,19-tetrahydro-9,21,22,26-tetramethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

5692-04-6

Role

alias

Source

HERB_v2

Preferred

Name

5692-04-6

Role

alias

Source

itcmdb_public

Preferred

Name

6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo(22.6.2.29,12.13,7.114,18.027,31.022,33)hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tetradecaene

Role

alias

Source

HERB_v2

Preferred

Name

6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tetradecaene

Role

alias

Source

itcmdb_public

Preferred

Name

DTXCID70127955

Role

alias

Source

HERB_v2

Preferred

Name

DTXCID70127955

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70205464

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID70205464

Role

alias

Source

HERB_v2

Preferred

Name

千金藤

Role

TCM_name

Source

TCMBank

Preferred

Name

QIAN JIN TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Japanese Staphania

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

2H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline, 3,5,18,19-tetrahydro-9,21,22,26-tetramethoxy-5692-04-66,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo(22.6.2.29,12.13,7.114,18.027,31.022,33)hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tetradecaene6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tetradecaeneDTXCID70127955DTXSID70205464千金藤QIAN JIN TENGJapanese Staphania

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN044743

Npass

NPC15237

Tcmid

20267

Pub Chem

3083913

Tcmbank

TCMBANKIN019971TCMBANKIN051525

Etcm Ingredient

Stebisimine

Itcmdb Generated

ITX-INGREDIENT-728D996D6425ITX-INGREDIENT-D79A6B328452

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H34N2O6/c1-39-29-10-7-22-16-27-26-20-32(30(40-2)18-23(26)11-13-37-27)44-36-34-24(19-33(41-3)35(36)42-4)12-14-38-28(34)15-21-5-8-25(9-6-21)43-31(29)17-22/h5-10,17-20H,11-16H2,1-4H3

Mol Wt

590.6760000000004

Smiles

COC1=C2C=C(CC3=NCCC4=CC(=C(C=C43)OC5=C6C(=CC(=C5OC)OC)CCN=C6CC7=CC=C(O2)C=C7)OC)C=C1

Mol Log P

6.794800000000008

In Ch Ikey

PPHBQUYBKOCYSQ-UHFFFAOYSA-N

Tcm Name

千金藤

Tcm Name2

QIAN JIN TENG

Mol2 Path

/TCM_database/2003_3d_all/7905.mol2

Reference

61791

Num Hdonors

Tcm Name En

Japanese Staphania

Drug Likeness

0.26

Num Hacceptors

Isomeric Smiles

COC1=C2C=C(CC3=NCCC4=CC(=C(C=C43)OC5=C6C(=CC(=C5OC)OC)CCN=C6CC7=CC=C(O2)C=C7)OC)C=C1

Canonical Smiles

COC1=C2C=C(CC3=NCCC4=CC(=C(C=C43)OC5=C6C(=CC(=C5OC)OC)CCN=C6CC7=CC=C(O2)C=C7)OC)C=C1

Herb Alias Names

5692-04-6DTXSID702054642H-1,24:12,15-Dietheno-6,10-metheno-16H-pyrido(2',3':17,18)(1,10)dioxacycloeicosino(2,3,4-ij)isoquinoline, 3,5,18,19-tetrahydro-9,21,22,26-tetramethoxy-6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo(22.6.2.29,12.13,7.114,18.027,31.022,33)hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tetradecaene6,20,21,25-tetramethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6,9(35),10,12(34),14,18,20,22(33),24,26,31-tetradecaeneDTXCID70127955

Molecular Weight

590.240

Molecular Weight

590.7 g/mol

Molecular Formula

C36H34N2O6

Molecular Formula

C36H34N2O6

Molecular Formula

C36H34N2O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.941

Quantitative Estimate Of Drug Likeness（Qed）

0.260