Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28054
- Core Entity Id
- 34368
- Source Entity Count
- 1
- Preferred Name
- N-tigloylbuxahyrcanine
- Name En
- Pubchem Id
- 10458051
- Smiles Canonical
- CC=C(C)C(=O)NC1CCC2(CC3=CCC4(C(CCC4(C3CCC2C1(C)C)C)C(C)N(C)C)C)O
- Molecular Formula
- C31H52N2O2
- Molecular Weight
- 484.7690
- Inchikey
- NYZKFMALHZMJAX-LYKGIQKJSA-N
- Inchi
- InChI=1S/C31H52N2O2/c1-10-20(2)27(34)32-26-15-18-31(35)19-22-13-16-29(6)23(21(3)33(8)9)14-17-30(29,7)24(22)11-12-25(31)28(26,4)5/h10,13,21,23-26,35H,11-12,14-19H2,1-9H3,(H,32,34)/b20-10+/t21-,23+,24+,25-,26-,29+,30-,31-/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)N[C@H]1CC[C@@]2(CC3=CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2C1(C)C)C)[C@H](C)N(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.1076
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-tigloylbuxahyrcanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-tigloylbuxahyrcanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-tigloylbuxahyrcanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-N-((3S,6S,8S,11R,12S,15S,16R)-15-((1S)-1-(dimethylamino)ethyl)-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo(9.7.0.03,8.012,16)octadec-1(18)-enyl)-2-methylbut-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50250634
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50250634
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL466169
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL466169
Role
alias
Source
HERB_v2
Preferred
No
Name
[(20S)-20-(dimethylamino)-3-beta-(2''-methyl-2''-butenoylamino)bux-9(11)-en-10-alpha-ol]
Role
alias
Source
HERB_v2
Preferred
No
Name
[(20S)-20-(dimethylamino)-3-beta-(2''-methyl-2''-butenoylamino)bux-9(11)-en-10-alpha-ol]
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-N-((3S,6S,8S,11R,12S,15S,16R)-15-((1S)-1-(dimethylamino)ethyl)-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo(9.7.0.03,8.012,16)octadec-1(18)-enyl)-2-methylbut-2-enamide(E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamideBDBM50250634CHEMBL466169[(20S)-20-(dimethylamino)-3-beta-(2''-methyl-2''-butenoylamino)bux-9(11)-en-10-alpha-ol]
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037535
Npass
NPC90538
Tcmid
21358
Pub Chem
10458051
Tcmbank
TCMBANKIN049811
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H52N2O2/c1-10-20(2)27(34)32-26-15-18-31(35)19-22-13-16-29(6)23(21(3)33(8)9)14-17-30(29,7)24(22)11-12-25(31)28(26,4)5/h10,13,21,23-26,35H,11-12,14-19H2,1-9H3,(H,32,34)/b20-10+/t21-,23+,24+,25-,26-,29+,30-,31-/m0/s1
Mol Wt
484.7690000000003
Smiles
CC=C(C)C(=O)NC1CCC2(CC3=CCC4(C(CCC4(C3CCC2C1(C)C)C)C(C)N(C)C)C)O
Mol Log P
6.107600000000008
In Ch Ikey
NYZKFMALHZMJAX-LYKGIQKJSA-N
Mol2 Path
/TCM_database/2007_3d_all/21374.mol2
Reference
4694
Num Hdonors
2
Drug Likeness
0.374
Num Hacceptors
3
Isomeric Smiles
C/C=C(\C)/C(=O)N[C@H]1CC[C@@]2(CC3=CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2C1(C)C)C)[C@H](C)N(C)C)C)O
Canonical Smiles
CC=C(C)C(=O)NC1CCC2(CC3=CCC4(C(CCC4(C3CCC2C1(C)C)C)C(C)N(C)C)C)O
Herb Alias Names
CHEMBL466169(E)-N-((3S,6S,8S,11R,12S,15S,16R)-15-((1S)-1-(dimethylamino)ethyl)-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo(9.7.0.03,8.012,16)octadec-1(18)-enyl)-2-methylbut-2-enamide(E)-N-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamideBDBM50250634[(20S)-20-(dimethylamino)-3-beta-(2''-methyl-2''-butenoylamino)bux-9(11)-en-10-alpha-ol]
Molecular Weight
484.8 g/mol
Molecular Formula
C31H52N2O2
Molecular Formula
C31H52N2O2
Num Rotatable Bonds
4