ITCMDBv1
IngredientID 27683

N-isobutyroylbuxahyrcanine

C30H52N2O2

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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27683
Core Entity Id
33953
Source Entity Count
1
Preferred Name
N-isobutyroylbuxahyrcanine
Name En
Pubchem Id
11027124
Smiles Canonical
CC(C)C(=O)NC1CCC2(CC3=CCC4(C(CCC4(C3CCC2C1(C)C)C)C(C)N(C)C)C)O
Molecular Formula
C30H52N2O2
Molecular Weight
472.7580
Inchikey
UVQXQFGAJCSURO-ZUHWRNQPSA-N
Inchi
InChI=1S/C30H52N2O2/c1-19(2)26(33)31-25-14-17-30(34)18-21-12-15-28(6)22(20(3)32(8)9)13-16-29(28,7)23(21)10-11-24(30)27(25,4)5/h12,19-20,22-25,34H,10-11,13-18H2,1-9H3,(H,31,33)/t20-,22+,23+,24-,25-,28+,29-,30-/m0/s1
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@](C3)(CC[C@@H](C4(C)C)NC(=O)C(C)C)O)C)C)N(C)C
Cas Id
Ob Score
Mol Logp
5.7974
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
4
Drug Likeness
0.5090
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
N-Isobutyroylbuxahyrcanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-isobutyroylbuxahyrcanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-isobutyroylbuxahyrcanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
赫卡尼亚黄杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE KA NI YA HUANG YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hyrcanian Box*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
552291-03-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
552291-03-9
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50250635
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50250635
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517605
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517605
Role
alias
Source
itcmdb_public
Preferred
No
Name
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-methylpropanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
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-methylpropanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(20S)-20-(dimethylamino)-3-beta-(2''-methylpropanoyl)bux-9(11)-en-10-alpha-ol]
Role
alias
Source
HERB_v2
Preferred
No
Name
[(20S)-20-(dimethylamino)-3-beta-(2''-methylpropanoyl)bux-9(11)-en-10-alpha-ol]
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

赫卡尼亚黄杨HE KA NI YA HUANG YANGHyrcanian Box*552291-03-9BDBM50250635CHEMBL517605N-((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-methylpropanamideN-[(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-methylpropanamide[(20S)-20-(dimethylamino)-3-beta-(2''-methylpropanoyl)bux-9(11)-en-10-alpha-ol]

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037039
Npass
NPC275686
Tcmid
11288
Pub Chem
11027124
Tcmbank
TCMBANKIN045381

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H52N2O2/c1-19(2)26(33)31-25-14-17-30(34)18-21-12-15-28(6)22(20(3)32(8)9)13-16-29(28,7)23(21)10-11-24(30)27(25,4)5/h12,19-20,22-25,34H,10-11,13-18H2,1-9H3,(H,31,33)/t20-,22+,23+,24-,25-,28+,29-,30-/m0/s1
Mol Wt
472.7580000000002
Mol Log P
5.797400000000007
In Ch Ikey
UVQXQFGAJCSURO-ZUHWRNQPSA-N
Tcm Name
赫卡尼亚黄杨
Tcm Name2
HE KA NI YA HUANG YANG
Mol2 Path
/TCM_database/2007_3d_all/11291.mol2
Reference
4694
Num Hdonors
2
Tcm Name En
Hyrcanian Box*
Drug Likeness
0.509
Num Hacceptors
3
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@](C3)(CC[C@@H](C4(C)C)NC(=O)C(C)C)O)C)C)N(C)C
Canonical Smiles
CC(C)C(=O)NC1CCC2(CC3=CCC4(C(CCC4(C3CCC2C1(C)C)C)C(C)N(C)C)C)O
Herb Alias Names
CHEMBL517605N-((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-methylpropanamideN-[(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-methylpropanamideBDBM50250635[(20S)-20-(dimethylamino)-3-beta-(2''-methylpropanoyl)bux-9(11)-en-10-alpha-ol]552291-03-9
Molecular Weight
472.7 g/mol
Molecular Formula
C30H52N2O2
Num Rotatable Bonds
4