Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15919
- Core Entity Id
- 20862
- Source Entity Count
- 1
- Preferred Name
- Cycloprotobuxine c
- Name En
- Pubchem Id
- 265756
- Smiles Canonical
- CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)N(C)C
- Molecular Formula
- C27H48N2
- Molecular Weight
- 400.6950
- Inchikey
- PLKVWYPBRRRIQG-QGSMACLHSA-N
- Inchi
- InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[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)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.9636
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cycloprotobuxine C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cycloprotobuxine c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cycloprotobuxine c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cycloprotobuxine c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1936-70-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1936-70-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkaloid L
Role
alias
Source
HERB_v2
Preferred
No
Name
Alkaloid L
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4029
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4029
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1976863
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1976863
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cycloprotobuxine C (Alkaloid L)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cycloprotobuxine C (Alkaloid L)
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80295472
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80295472
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC102244
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC102244
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17663608
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17663608
Role
alias
Source
itcmdb_public
Preferred
No
Name
马来西亚黄; 锦熟黄杨; 西班牙黄杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LAI XI YA HUANG YANG; JIN SHU HUANG YANG; XI BAN YA HUANG YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Malaysian Box*; European Boxwood; Balearic Box
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine1936-70-5Alkaloid LCHEBI:4029CHEMBL1976863Cycloprotobuxine C (Alkaloid L)DTXSID80295472NSC102244SCHEMBL17663608马来西亚黄; 锦熟黄杨; 西班牙黄杨MA LAI XI YA HUANG YANG; JIN SHU HUANG YANG; XI BAN YA HUANG YANGMalaysian Box*; European Boxwood; Balearic Box
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022356
Npass
NPC271640
Tcmid
4530
Pub Chem
265756
Tcmbank
TCMBANKIN021703TCMBANKIN052205
Etcm Ingredient
Cycloprotobuxine C
Itcmdb Generated
ITX-INGREDIENT-2310A49A0698ITX-INGREDIENT-9AC0342A79D3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1
Mol Wt
400.6950000000001
Smiles
CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)N(C)C
Mol Log P
5.963600000000007
In Ch Ikey
PLKVWYPBRRRIQG-QGSMACLHSA-N
Tcm Name
马来西亚黄; 锦熟黄杨; 西班牙黄杨
Tcm Name2
MA LAI XI YA HUANG YANG; JIN SHU HUANG YANG; XI BAN YA HUANG YANG
Mol2 Path
/TCM_database/2003_3d_all/1850.mol2
Reference
658
Num Hdonors
1
Tcm Name En
Malaysian Box*; European Boxwood; Balearic Box
Drug Likeness
0.628
Num Hacceptors
2
Isomeric Smiles
C[C@@H]([C@H]1CC[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)N(C)C
Canonical Smiles
CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)N(C)C
Herb Alias Names
1936-70-5CHEBI:4029NSC102244Alkaloid L(1S,3R,6S,8R,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-N,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amineCHEMBL1976863SCHEMBL17663608Cycloprotobuxine C (Alkaloid L)DTXSID80295472
Molecular Weight
400.380
Molecular Weight
400.7 g/mol
Molecular Formula
C27H48N2
Molecular Formula
C27H48N2
Molecular Formula
C27H48N2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.628