Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13273
- Core Entity Id
- 17920
- Source Entity Count
- 1
- Preferred Name
- Buxamine e
- Name En
- Pubchem Id
- 442970
- Smiles Canonical
- CC(C1CCC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)N
- Molecular Formula
- C26H44N2
- Molecular Weight
- 384.6520
- Inchikey
- UVGUDMTZIJXYDY-XSWJKVCQSA-N
- Inchi
- InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)N
- Cas Id
- Ob Score
- Mol Logp
- 5.7891
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Buxamine E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Buxamine e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Buxamine e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
buxamine e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-aminoethyl]-N,N,7,7,12,16-hexamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-aminoethyl]-N,N,7,7,12,16-hexamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
14317-17-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
14317-17-0
Role
alias
Source
HERB_v2
Preferred
No
Name
C10795
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10795
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3249
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3249
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50332025
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50332025
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094734
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094734
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106003
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106003
Role
alias
Source
HERB_v2
Preferred
No
Name
锦熟黄杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN SHU HUANG YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European Boxwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-aminoethyl]-N,N,7,7,12,16-hexamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amine14317-17-0C10795CHEBI:3249DTXSID50332025NS00094734Q27106003锦熟黄杨JIN SHU HUANG YANGEuropean Boxwood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019168
Npass
NPC153354
Tcmid
2816
Pub Chem
442970
Tcmbank
TCMBANKIN017018TCMBANKIN055290
Etcm Ingredient
Buxamine E
Itcmdb Generated
ITX-INGREDIENT-9911B17509C4ITX-INGREDIENT-B9393A83AFB6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1
Mol Wt
384.6520000000002
Smiles
CC(C1CCC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)N
Mol Log P
5.789100000000006
In Ch Ikey
UVGUDMTZIJXYDY-XSWJKVCQSA-N
Tcm Name
锦熟黄杨
Tcm Name2
JIN SHU HUANG YANG
Mol2 Path
/TCM_database/2003_3d_all/1043.mol2
Reference
6, 658, 5505
Num Hdonors
1
Tcm Name En
European Boxwood
Drug Likeness
0.653
Num Hacceptors
2
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)N
Canonical Smiles
CC(C1CCC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)N
Herb Alias Names
14317-17-0(6S,8R,11R,12S,15S,16R)-15-[(1S)-1-aminoethyl]-N,N,7,7,12,16-hexamethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-6-amineC10795CHEBI:3249DTXSID50332025NS00094734Q27106003
Molecular Weight
384.350
Molecular Weight
384.6 g/mol
Molecular Formula
C26H44N2
Molecular Formula
C26H44N2
Molecular Formula
C26H44N2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.653