ITCMDBv1
IngredientID 15950

Cyclovirobuxine

C26H46N2O

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Relationship Network

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

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Herb: 7Ingredient: 1Reference: 4Target: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15950
Core Entity Id
20897
Source Entity Count
1
Preferred Name
Cyclovirobuxine
Name En
Pubchem Id
134687047
Smiles Canonical
CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)O)NC
Molecular Formula
C26H46N2O
Molecular Weight
402.6670
Inchikey
GMNAPBAUIVITMI-ABNIRSKTSA-N
Inchi
InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/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)C)NC)C)C)O)NC
Cas Id
Ob Score
Mol Logp
4.5922
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.6470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cyclovirobuxine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclovirobuxine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclovirobuxine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclovirobuxine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclovirobuxine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclovirobuxine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclovirobuxine D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclovirobuxine d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclovirobuxine d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
马来西亚黄杨; 小叶黄杨; 锦熟黄杨; 银白黄杨; 瓦利希黄杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄杨木叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG YANG MU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
MA LAI XI YA HUANG YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Box Juvenile Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Malaysian Box* ; Small-leaved Box ; European Boxwood; Argentine Box*; HimaIayan Box
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-Tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-Tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
51GY352868
Role
alias
Source
HERB_v2
Preferred
No
Name
51GY352868
Role
alias
Source
itcmdb_public
Preferred
No
Name
860-79-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
860-79-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Bebuxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bebuxine
Role
alias
Source
HERB_v2
Preferred
No
Name
CVB-D
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclovirobuxin D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclovirobuxin D
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclovirobuxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclovirobuxine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclovirobuxine D
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclovirobuxine D
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 91722
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-91722
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Cyclovirobuxine D马来西亚黄杨; 小叶黄杨; 锦熟黄杨; 银白黄杨; 瓦利希黄杨黄杨木叶HUANG YANG MU YEMA LAI XI YA HUANG YANGChinese Box Juvenile LeafMalaysian Box* ; Small-leaved Box ; European Boxwood; Argentine Box*; HimaIayan Box(1R,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-Tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol51GY352868860-79-7BebuxineCVB-DCyclovirobuxin DNSC 91722NSC-91722

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN022389HBIN022390
Npass
NPC21035
Tcmid
45424543
Sym Map
SMIT23233
Tcm Id
22291222924761
Pub Chem
134687047260439
Tcmbank
TCMBANKIN000598TCMBANKIN007017TCMBANKIN052208TCMBANKIN055578
Etcm Ingredient
Cyclovirobuxine
Itcmdb Generated
ITX-INGREDIENT-940D19CAA729ITX-INGREDIENT-B675317FAE90ITX-INGREDIENT-C451BB8AB152ITX-INGREDIENT-FD18ED58DB53

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1
Mol Wt
402.6670000000001
Smiles
CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)O)NC[C@@]1([H])(N([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@](C([H])([H])[H])(N(C([H])([H])[H])C([H])([H])[H])[H])[C@@](O[H]) ([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@]5([H])C1(C([H])([H])[H])C([H])([H])[H][C@]1([H])(N([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([C@](C2([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])C3([H])[H])(C([H])([H]) [H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C1(C([H])([H])[H])C([H])([H])[H]
Mol Log P
4.592200000000005
Version
v2
In Ch Ikey
GMNAPBAUIVITMI-ABNIRSKTSA-N
Suppress
0
Tcm Name
马来西亚黄杨; 小叶黄杨; 锦熟黄杨; 银白黄杨; 瓦利希黄杨黄杨木叶
Tcm Name2
HUANG YANG MU YEMA LAI XI YA HUANG YANG
Mol2 Path
/TCM_database/2003_3d_all/1855.mol2/TCM_database/2003_3d_all/1856.mol2
Reference
6, 658658
Num Hdonors
3
Tcm Name En
Chinese Box Juvenile LeafMalaysian Box* ; Small-leaved Box ; European Boxwood; Argentine Box*; HimaIayan Box
Drug Likeness
0.647
Num Hacceptors
3
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)C)NC)C)C)O)NC
Canonical Smiles
CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)O)NC
Herb Alias Names
Cyclovirobuxine D860-79-7Cyclovirobuxin DBebuxineNSC 91722NSC-91722(1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol51GY352868(1R,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-Tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
Molecular Weight
402.360
Molecular Weight
402.7 g/mol
Molecular Formula
C26H46N2O
Molecular Formula
C26H46N2OC27H48N2O
Molecular Formula
C26H46N2O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.647