IngredientID 21049

Hayatine

C36H38N2O6

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 2Ingredient: 1Links: 2

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21049
Core Entity Id: 26581
Source Entity Count: 1
Preferred Name: Hayatine
Name En
Pubchem Id: 626931
Smiles Canonical: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
Molecular Formula: C36H38N2O6
Molecular Weight: 594.7080
Inchikey: NGZXDRGWBULKFA-UHFFFAOYSA-N
Inchi: InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3
Isomeric Smiles: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
Cas Id
Ob Score
Mol Logp: 6.5564
Num H Donors: 2
Num H Acceptors: 8
Num Rotatable Bonds: 2
Drug Likeness: 0.2700
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Hayatine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Hayatine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hayatine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

hayatine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(.+/-.)-Bebeerine

Role

alias

Source

HERB_v2

Preferred

Name

(.+/-.)-Curine

Role

alias

Source

itcmdb_public

Preferred

Name

(.+/-.)-Curine

Role

alias

Source

HERB_v2

Preferred

Name

1.beta.-Tubocurarine, 2'-demethyl-, (.+/-.)-

Role

alias

Source

itcmdb_public

Preferred

Name

1.beta.-Tubocurarine, 2'-demethyl-, (.+/-.)-

Role

alias

Source

HERB_v2

Preferred

Name

10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.18,12.118,22.027,31.016,34)hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

Role

alias

Source

itcmdb_public

Preferred

Name

10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

Role

alias

Source

HERB_v2

Preferred

Name

13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline-9,19-diol, 2,3,13a,14,15,16,25,25a-octahydro-18,29-dimethoxy-1,14-dimethyl-, (.+/-.)-

Role

alias

Source

itcmdb_public

Preferred

Name

13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline-9,19-diol, 2,3,13a,14,15,16,25,25a-octahydro-18,29-dimethoxy-1,14-dimethyl-, (.+/-.)-

Role

alias

Source

HERB_v2

Preferred

Name

6,6'-Dimethoxy-2,2'-dimethyltubocuraran-7',12'-diol, (1.beta.)-

Role

alias

Source

HERB_v2

Preferred

Name

6,6'-Dimethoxy-2,2'-dimethyltubocuraran-7',12'-diol, (1.beta.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Bebeerine, (.+/-.)-

Role

alias

Source

itcmdb_public

Preferred

Name

Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1.beta.)-(.+/-.)-

Role

alias

Source

HERB_v2

Preferred

Name

Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1.beta.)-(.+/-.)-

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(.+/-.)-Bebeerine(.+/-.)-Curine1.beta.-Tubocurarine, 2'-demethyl-, (.+/-.)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.18,12.118,22.027,31.016,34)hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline-9,19-diol, 2,3,13a,14,15,16,25,25a-octahydro-18,29-dimethoxy-1,14-dimethyl-, (.+/-.)-6,6'-Dimethoxy-2,2'-dimethyltubocuraran-7',12'-diol, (1.beta.)-Bebeerine, (.+/-.)-Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1.beta.)-(.+/-.)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN028827

Npass

NPC225743

Tcmid

9250

Tcm Id

228473851

Pub Chem

626931

Tcmbank

TCMBANKIN003740

Etcm Ingredient

Hayatine

Itcmdb Generated

ITX-INGREDIENT-9234BA2E7EA1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3

Mol Wt

594.7080000000003

Smiles

CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC

Mol Log P

6.556400000000009

In Ch Ikey

NGZXDRGWBULKFA-UHFFFAOYSA-N

Num Hdonors

Drug Likeness

0.27

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC

Canonical Smiles

CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC

Herb Alias Names

(.+/-.)-Bebeerine(.+/-.)-CurineBebeerine, (.+/-.)-1.beta.-Tubocurarine, 2'-demethyl-, (.+/-.)-6,6'-Dimethoxy-2,2'-dimethyltubocuraran-7',12'-diol, (1.beta.)-Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1.beta.)-(.+/-.)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido[3',2':14,15][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline-9,19-diol, 2,3,13a,14,15,16,25,25a-octahydro-18,29-dimethoxy-1,14-dimethyl-, (.+/-.)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.18,12.118,22.027,31.016,34)hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

Molecular Weight

594.270

Molecular Weight

594.7 g/mol

Molecular Formula

C36H38N2O6

Molecular Formula

C36H38N2O6

Molecular Formula

C36H38N2O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.960

Quantitative Estimate Of Drug Likeness（Qed）

0.270