IngredientID 15770

Cyclobuxine

C25H42N2O

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: 7Ingredient: 1Target: 3Links: 10

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15770
Core Entity Id: 20698
Source Entity Count: 1
Preferred Name: Cyclobuxine
Name En
Pubchem Id: 118701144
Smiles Canonical: CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O)NC
Molecular Formula: C25H42N2O
Molecular Weight: 386.6240
Inchikey: BSNZFQANPMIOIU-WZBMPAQFSA-N
Inchi: InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1
Isomeric Smiles: C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC
Cas Id: 2241-90-9
Ob Score: 84.4790
Mol Logp: 4.1222
Num H Donors: 3
Num H Acceptors: 3
Num Rotatable Bonds: 3
Drug Likeness: 0.6390
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Cyclobuxine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cyclobuxine D

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Cyclobuxine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyclobuxine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyclobuxine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyclobuxine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cyclobuxine D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cyclobuxine D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cyclobuxine d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cyclobuxine d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cyclobuxine-D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

小叶黄杨;锦熟黄杨;赫卡尼亚黄杨;瓦利希黄杨;细叶黄杨

Role

TCM_name

Source

TCMBank

Preferred

Name

锦熟黄杨

Role

TCM_name

Source

TCMBank

Preferred

Name

JIN SHU HUANG YANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

XIAO YE HUANG YANG;JIN SHU HUANG YANG;HE KA NI YA HUANG YANG;WA LI XI HUANG YANG;4XI YE HUANG YANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

European Boxwood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Small-leaved Box ;European Boxwood;HimaIayan Box ;HarIand Box

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol

Role

alias

Source

HERB_v2

Preferred

Name

(1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol

Role

alias

Source

itcmdb_public

Preferred

Name

2241-90-9

Role

alias

Source

itcmdb_public

Preferred

Name

2241-90-9

Role

alias

Source

HERB_v2

Preferred

Name

2241-90-9

Role

alias

Source

TCMBank

Preferred

Name

9,19-Cyclo-5.alpha.,9.beta.-pregnan-16.alpha.-ol, 14-methyl-3.beta.,20.alpha.-bis(methylamino)-4-methylene-

Role

alias

Source

TCMBank

Preferred

Name

9,19-Cyclopregnan-16-ol, 14-methyl-3,20-bis(methylamino)-4-methylene-, (3.beta.,5.alpha.,16.alpha.,20S)-

Role

alias

Source

TCMBank

Preferred

Name

C10797

Role

alias

Source

TCMBank

Preferred

Name

CYCLOBUXINE D [MI]

Role

alias

Source

HERB_v2

Preferred

Name

CYCLOBUXINE D [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclobuxine

Role

alias

Source

HERB_v2

Preferred

Name

Cyclobuxine

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclobuxine D

Role

alias

Source

itcmdb_public

Preferred

Name

Cyclobuxine D

Role

alias

Source

HERB_v2

Preferred

Name

NSC 91720

Role

alias

Source

HERB_v2

Preferred

Name

NSC 91720

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-102244

Role

alias

Source

HERB_v2

Preferred

Name

NSC-102244

Role

alias

Source

itcmdb_public

Preferred

Name

NSC91720

Role

alias

Source

TCMBank

Preferred

Name

RP83EW60V2

Role

alias

Source

itcmdb_public

Preferred

Name

RP83EW60V2

Role

alias

Source

HERB_v2

Preferred

Name

UNII-RP83EW60V2

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-RP83EW60V2

Role

alias

Source

HERB_v2

Preferred

Name

cyclobuxine-d

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Cyclobuxine DCyclobuxine-D小叶黄杨;锦熟黄杨;赫卡尼亚黄杨;瓦利希黄杨;细叶黄杨锦熟黄杨JIN SHU HUANG YANGXIAO YE HUANG YANG;JIN SHU HUANG YANG;HE KA NI YA HUANG YANG;WA LI XI HUANG YANG;4XI YE HUANG YANGEuropean BoxwoodSmall-leaved Box ;European Boxwood;HimaIayan Box ;HarIand Box(1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol2241-90-99,19-Cyclo-5.alpha.,9.beta.-pregnan-16.alpha.-ol, 14-methyl-3.beta.,20.alpha.-bis(methylamino)-4-methylene-9,19-Cyclopregnan-16-ol, 14-methyl-3,20-bis(methylamino)-4-methylene-, (3.beta.,5.alpha.,16.alpha.,20S)-C10797CYCLOBUXINE D [MI]NSC 91720NSC-102244NSC91720RP83EW60V2UNII-RP83EW60V2

Cross References

Trusted external identifiers retained for this final record.

Cas

2241-90-9

Herb

HBIN022169HBIN022170

Npass

NPC41482

Tcmid

303544476

Tcmsp

MOL009878

Sym Map

SMIT10958SMIT23220

Pub Chem

118701144260437

Tcmbank

TCMBANKIN020734TCMBANKIN041704TCMBANKIN055566

Etcm Ingredient

Cyclobuxine DCyclobuxine-D

Itcmdb Generated

ITX-INGREDIENT-10047D2C660FITX-INGREDIENT-71EEC5EEB569ITX-INGREDIENT-AF3E8F5CB5F8ITX-INGREDIENT-CE221426AE67

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1

Mol Wt

386.6240000000001

Cas Id

2241-90-9

Smiles

CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O)NC[C@]1([H])(N([H])C([H])([H])[H])C(=C([H])[H])[C@@]2([H])[C@@]3([C@](C3([H])[H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])([C@@](N([H])C([H])([H])[H])(C([H])([H])[H])[H])[C@]([H])(O[H])C4([H])[H])(C([H])( [H])[H])[C@@]45C([H])([H])[H])[C@@]5([H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]

Mol Log P

4.122200000000003

Version

v1,v2v2

In Ch Ikey

BSNZFQANPMIOIU-WZBMPAQFSA-N

Ob Score

84.47984.4792484.47924036

Suppress

Tcm Name

小叶黄杨;锦熟黄杨;赫卡尼亚黄杨;瓦利希黄杨;细叶黄杨锦熟黄杨

Tcm Name2

JIN SHU HUANG YANGXIAO YE HUANG YANG;JIN SHU HUANG YANG;HE KA NI YA HUANG YANG;WA LI XI HUANG YANG;4XI YE HUANG YANG

Mol2 Path

/TCM_database/2003_3d_all/1821.mol2/TCM_database/2007_3d_all/04477.mol2

Reference

658658, 5505

Num Hdonors

Tcm Name En

European BoxwoodSmall-leaved Box ;European Boxwood;HimaIayan Box ;HarIand Box

Drug Likeness

0.639

Num Hacceptors

Isomeric Smiles

C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O)NC

Molecule Weight

386.69

Canonical Smiles

CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O)NC

Herb Alias Names

Cyclobuxine D2241-90-9UNII-RP83EW60V2NSC-102244RP83EW60V2NSC 91720NSC-91720CYCLOBUXINE D [MI](1S,3R,6S,8R,11S,12S,14R,15S,16R)-12,16-dimethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol

Molecular Weight

386.330

Molecular Weight

386.6 g/mol386.61

Molecular Formula

C25H42N2O

Molecular Formula

C25H42N2O

Molecular Formula

C25H42N2O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.9360.978

Quantitative Estimate Of Drug Likeness（Qed）

0.639