IngredientID 15622

Curine

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: 6Ingredient: 1Target: 12Links: 18

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15622
Core Entity Id: 20532
Source Entity Count: 1
Preferred Name: Curine
Name En
Pubchem Id: 12300019
Smiles Canonical: C1([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]2([H])c(c(Oc3c([H])c([H])c([C@@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])c(c4c([H])c5OC([H])([H])[H])c([H])c5Oc(c(O[H])c([H])c6[H])c([H])c6C2([H])[H])c ([H])c3[H])c(O[H])c(OC([H])([H])[H])c7[H])c17
Molecular Formula: C36H38N2O6
Molecular Weight: 594.7080
Inchikey: NGZXDRGWBULKFA-VSGBNLITSA-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/t27-,28-/m1/s1
Isomeric Smiles: CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
Cas Id: 1414-38-6
Ob Score: 10.5890
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

1-curine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

1-curine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Curine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Curine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Curine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Curine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Curine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

XI SHENG TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common CissampeIos;European Boxwood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Bebeerine

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Bebeerine

Role

alias

Source

TCMBank

Preferred

Name

(-)-Bebeerine

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Curine

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Curine

Role

alias

Source

TCMBank

Preferred

Name

(?)-Pseudoisocurine

Role

alias

Source

TCMBank

Preferred

Name

1-Bebeerine

Role

alias

Source

TCMBank

Preferred

Name

1-Bebeerine

Role

alias

Source

HERB_v2

Preferred

Name

1-Bebeerine

Role

alias

Source

itcmdb_public

Preferred

Name

1-Curine

Role

alias

Source

TCMBank

Preferred

Name

1-Curine

Role

alias

Source

HERB_v2

Preferred

Name

1-Curine

Role

alias

Source

itcmdb_public

Preferred

Name

1349-62-8

Role

alias

Source

TCMBank

Preferred

Name

1398-06-7

Role

alias

Source

TCMBank

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-, (13aR,25aR)-

Role

alias

Source

TCMBank

Preferred

Name

1407-32-5

Role

alias

Source

TCMBank

Preferred

Name

1407-33-6

Role

alias

Source

TCMBank

Preferred

Name

1407-34-7

Role

alias

Source

TCMBank

Preferred

Name

1414-38-6

Role

alias

Source

TCMBank

Preferred

Name

28639-16-9

Role

alias

Source

TCMBank

Preferred

Name

30912-56-2

Role

alias

Source

TCMBank

Preferred

Name

436-05-5

Role

alias

Source

HERB_v2

Preferred

Name

436-05-5

Role

alias

Source

itcmdb_public

Preferred

Name

436-05-5

Role

alias

Source

TCMBank

Preferred

Name

8030-54-4

Role

alias

Source

TCMBank

Preferred

Name

AC1LCETI

Role

alias

Source

TCMBank

Preferred

Name

Aristolochine (C36 alkaloid)

Role

alias

Source

HERB_v2

Preferred

Name

Aristolochine (C36 alkaloid)

Role

alias

Source

TCMBank

Preferred

Name

Aristolochine (C36 alkaloid)

Role

alias

Source

itcmdb_public

Preferred

Name

B0152_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

BSBFFVUBOUMCCS-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

CHONODOENDRINE (L)

Role

alias

Source

itcmdb_public

Preferred

Name

CHONODOENDRINE (L)

Role

alias

Source

TCMBank

Preferred

Name

CHONODOENDRINE (L)

Role

alias

Source

HERB_v2

Preferred

Name

Curine

Role

alias

Source

HERB_v2

Preferred

Name

EINECS 207-109-4

Role

alias

Source

TCMBank

Preferred

Name

L-Bebeerine

Role

alias

Source

HERB_v2

Preferred

Name

L-Bebeerine

Role

alias

Source

itcmdb_public

Preferred

Name

MLS000069827

Role

alias

Source

TCMBank

Preferred

Name

NSC77034

Role

alias

Source

TCMBank

Preferred

Name

SMR000058852

Role

alias

Source

TCMBank

Preferred

Name

Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1'alpha)-

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1beta)- (9CI)

Role

alias

Source

TCMBank

Preferred

Name

l-Curine

Role

alias

Source

HERB_v2

Preferred

Name

l-Curine

Role

alias

Source

TCMBank

Preferred

Name

l-Curine

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

1-curineXI SHENG TENGCommon CissampeIos;European Boxwood(-)-Bebeerine(-)-Curine(?)-Pseudoisocurine1-Bebeerine1349-62-81398-06-713H-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-, (13aR,25aR)-1407-32-51407-33-61407-34-71414-38-628639-16-930912-56-2436-05-58030-54-4AC1LCETIAristolochine (C36 alkaloid)B0152_SIGMABSBFFVUBOUMCCS-UHFFFAOYSA-NCHONODOENDRINE (L)EINECS 207-109-4L-BebeerineMLS000069827NSC77034SMR000058852Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1'alpha)-Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1.beta.)-Tubocuraran-7',12'-diol, 6,6'-dimethoxy-2,2'-dimethyl-, (1beta)- (9CI)l-Curine

Cross References

Trusted external identifiers retained for this final record.

Cas

1414-38-6

Herb

HBIN002457HBIN021994

Npass

NPC290005

Tcmid

21912507230844

Tcmsp

MOL002353

Sym Map

SMIT04609SMIT19157

Tcm Id

222642226553559223

Pub Chem

12300019253793

Tcmbank

TCMBANKIN032893TCMBANKIN055551

Etcm Ingredient

Curine

Itcmdb Generated

ITX-INGREDIENT-B7C04BC4AE3CITX-INGREDIENT-FE5A10908873

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/t27-,28-/m1/s1

Mol Wt

594.7080000000003

Smiles

C1([H])([H])C([H])([H])N(C([H])([H])[H])[C@@]2([H])c(c(Oc3c([H])c([H])c([C@@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])c(c4c([H])c5OC([H])([H])[H])c([H])c5Oc(c(O[H])c([H])c6[H])c([H])c6C2([H])[H])c ([H])c3[H])c(O[H])c(OC([H])([H])[H])c7[H])c17CN1CCC2=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

Version

v1,v2

In Ch Ikey

NGZXDRGWBULKFA-VSGBNLITSA-N

Ob Score

10.58910.58912310.58912317

Suppress

Tcm Name

锡生藤;锦熟黄杨

Tcm Name2

XI SHENG TENG

Mol2 Path

/TCM_database/2003_3d_all/1783.mol2

Reference

661

Num Hdonors

Tcm Name En

Common CissampeIos;European Boxwood

Drug Likeness

0.27

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC

Molecule Weight

594.76

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

Curine(-)-Bebeerine436-05-5(-)-Curinel-CurineL-Bebeerine1-BebeerineCHONODOENDRINE (L)Aristolochine (C36 alkaloid)

Molecular Weight

580.260

Molecular Weight

594.7

Molecular Formula

C35H36N2O6

Molecular Formula

C35H36N2O6C36H38N2O6

Molecular Formula

C36H38N2O6

Num Rotatable Bonds

Link Ingredient Id

4609.0

Fda Maximum Daily Dose (Fdamdd)

0.994

Quantitative Estimate Of Drug Likeness（Qed）

0.283