IngredientID 15707

Cycleanine

C38H42N2O6

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Herb: 9Ingredient: 1Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15707
Core Entity Id: 20626
Source Entity Count: 1
Preferred Name: Cycleanine
Name En
Pubchem Id: 121313
Smiles Canonical: C1([H])([H])C([H])([H])N(C([H])([H])[H])[C@]2([H])c(c(Oc(c([H])c([H])c3C([H])([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])c(c4c([H])c(OC([H])([H])[H])c5OC([H])([H])[H])c5Oc(c([H])c([H])c6C2( [H])[H])c([H])c6[H])c([H])c3[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c7[H])c17
Molecular Formula: C38H42N2O6
Molecular Weight: 622.7620
Inchikey: ANOXEUSGZWSCQL-LOYHVIPDSA-N
Inchi: InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1
Isomeric Smiles: CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC
Cas Id: 518-94-5
Ob Score: 21.9619
Mol Logp: 7.1624
Num H Donors: 0
Num H Acceptors: 8
Num Rotatable Bonds: 4
Drug Likeness: 0.2380
Polar Surface Area: 62.0000
Molecular Volume: 431.0000
Alogp: 7.0000

Names

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

Name

Cycleanine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cycleanine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cycleanine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cycleanine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cycleanine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cycleanine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Isocycleanine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isocycleanine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Isocycleanine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

四川轮环藤

Role

TCM_name

Source

TCMBank

Preferred

Name

瓦氏独活

Role

TCM_name

Source

TCMBank

Preferred

Name

SI CHUAN LUN HUAN TENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

WA SHI DU HUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Szechwan Cyclea

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Wallich Cowparsnip*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Cycleanine

Role

alias

Source

HERB_v2

Preferred

Name

(-)-Cycleanine

Role

alias

Source

itcmdb_public

Preferred

Name

(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene

Role

alias

Source

itcmdb_public

Preferred

Name

(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene

Role

alias

Source

HERB_v2

Preferred

Name

518-94-5

Role

alias

Source

HERB_v2

Preferred

Name

518-94-5

Role

alias

Source

itcmdb_public

Preferred

Name

AC-20212

Role

alias

Source

SymMap_v2

Preferred

Name

AC-20212

Role

alias

Source

TCMBank

Preferred

Name

AKOS015965581

Role

alias

Source

TCMBank

Preferred

Name

AKOS015965581

Role

alias

Source

SymMap_v2

Preferred

Name

BN8R5T4KQ9

Role

alias

Source

HERB_v2

Preferred

Name

BN8R5T4KQ9

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81051

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:81051

Role

alias

Source

HERB_v2

Preferred

Name

Cyc

Role

alias

Source

TCMBank

Preferred

Name

Dimethylisochondodendrine

Role

alias

Source

HERB_v2

Preferred

Name

Dimethylisochondodendrine

Role

alias

Source

itcmdb_public

Preferred

Name

O,O-Dimethylisochondodendrin

Role

alias

Source

itcmdb_public

Preferred

Name

O,O-Dimethylisochondodendrin

Role

alias

Source

HERB_v2

Preferred

Name

O,O-Dimethylisochondrodendrine

Role

alias

Source

itcmdb_public

Preferred

Name

O,O-Dimethylisochondrodendrine

Role

alias

Source

HERB_v2

Preferred

Name

O-Methylnorcycleanine

Role

alias

Source

HERB_v2

Preferred

Name

O-Methylnorcycleanine

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Isocycleanine四川轮环藤瓦氏独活SI CHUAN LUN HUAN TENGWA SHI DU HUOSzechwan CycleaWallich Cowparsnip*(-)-Cycleanine(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene518-94-5AC-20212AKOS015965581BN8R5T4KQ9CHEBI:81051CycDimethylisochondodendrineO,O-DimethylisochondodendrinO,O-DimethylisochondrodendrineO-Methylnorcycleanine

Cross References

Trusted external identifiers retained for this final record.

Cas

518-94-5

Herb

HBIN022095HBIN030637

Npass

NPC257084NPC29201

Tcmid

113594460

Tcmsp

MOL006974

Sym Map

SMIT00672

Tcm Id

1038412745180281975319754222742227522276222775325

Pub Chem

121313

Tcmbank

TCMBANKIN037342TCMBANKIN046939TCMBANKIN055563

Etcm Ingredient

Cycleanine

Itcmdb Generated

ITX-INGREDIENT-4400A730878EITX-INGREDIENT-E9A75AE3DDCC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1

Mol Wt

622.7620000000003

Cas Id

518-94-5

Smiles

C1([H])([H])C([H])([H])N(C([H])([H])[H])[C@]2([H])c(c(Oc(c([H])c([H])c3C([H])([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])C4([H])[H])c(c4c([H])c(OC([H])([H])[H])c5OC([H])([H])[H])c5Oc(c([H])c([H])c6C2( [H])[H])c([H])c6[H])c([H])c3[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c7[H])c17CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC

37 Flag

C Count

Mol Log P

7.16240000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

ANOXEUSGZWSCQL-LOYHVIPDSA-N

Ob Score

21.9619045721.96190521.962

Suppress

Tcm Name

四川轮环藤瓦氏独活

Tcm Name2

SI CHUAN LUN HUAN TENGWA SHI DU HUO

Mol2 Path

/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/黄耆/膜荚黄耆Astragalus membranaceus/structure/3D/Cycleanine.mol2/TCM_database/2003_3d_all/1807.mol2/TCM_database/2007_3d_all/11362.mol2

Reference

2745, 6, 274, 658

Num Hdonors

Tcm Name En

Szechwan CycleaWallich Cowparsnip*

Num H Donors

Drug Likeness

0.238

Num Hacceptors

Isomeric Smiles

CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC

Molecule Weight

622.82

Num H Acceptors

Canonical Smiles

CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC=C(O3)C=C7)N(CCC6=CC(=C5OC)OC)C)OC)OC

Herb Alias Names

518-94-5O-MethylnorcycleanineDimethylisochondodendrine(-)-CycleanineBN8R5T4KQ9CHEBI:81051(11R,26R)-4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaeneO,O-DimethylisochondodendrinO,O-Dimethylisochondrodendrine

Molecular Weight

622.300

Molecular Volume

431

Molecular Weight

622.75

Molecule Formula

C38H42N2O6

Molecular Formula

C38H42N2O6

Molecular Formula

C38H42N2O6

Molecular Formula

C38H42N2O6

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.995

Quantitative Estimate Of Drug Likeness（Qed）

0.238