ITCMDBv1
IngredientID 14250

Chinese bittersweet alkaloid ii

C18H30N2O3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14250
Core Entity Id
19007
Source Entity Count
1
Preferred Name
Chinese bittersweet alkaloid ii
Name En
Pubchem Id
70697847
Smiles Canonical
CCCCCC(C)CC1COC(NC1C(=O)OC)C2=CC=CN2
Molecular Formula
C18H30N2O3
Molecular Weight
322.4490
Inchikey
UNQFHHAPQIDJED-AZZBFNOKSA-N
Inchi
InChI=1S/C18H30N2O3/c1-4-5-6-8-13(2)11-14-12-23-17(15-9-7-10-19-15)20-16(14)18(21)22-3/h7,9-10,13-14,16-17,19-20H,4-6,8,11-12H2,1-3H3/t13?,14-,16-,17+/m0/s1
Isomeric Smiles
CCCCCC(C)C[C@H]1CO[C@@H](N[C@@H]1C(=O)OC)C2=CC=CN2
Cas Id
Ob Score
Mol Logp
3.3974
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
8
Drug Likeness
0.5690
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Chinese bittersweet alkaloid II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chinese bittersweet alkaloid II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chinese bittersweet alkaloid ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chinese bittersweet alkaloid ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
吊干麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAO GAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angled Bittersweet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2alpha-(2'-pyrrolyl)-4alpha-methoxycarbonyl-5beta-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
2alpha-(2'-pyrrolyl)-4alpha-methoxycarbonyl-5beta-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
4alpha-methoxycarbonyl-5beta-(2''-methylheptyl)-2alpha-(2'-pyrrolyl)-3,4,5,6-tetrahydro-1,3,2H-oxazine
Role
alias
Source
HERB_v2
Preferred
No
Name
4alpha-methoxycarbonyl-5beta-(2''-methylheptyl)-2alpha-(2'-pyrrolyl)-3,4,5,6-tetrahydro-1,3,2H-oxazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65617
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65617
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134085
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134085
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylatemethyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylatemethyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

吊干麻DIAO GAN MAAngled Bittersweet2alpha-(2'-pyrrolyl)-4alpha-methoxycarbonyl-5beta-[(2''-methyl)-heptyl]-1,3-oxazacyclohexane4alpha-methoxycarbonyl-5beta-(2''-methylheptyl)-2alpha-(2'-pyrrolyl)-3,4,5,6-tetrahydro-1,3,2H-oxazineCHEBI:65617Q27134085methyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylatemethyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020329
Npass
NPC109775
Tcmid
3537
Pub Chem
70697847
Tcmbank
TCMBANKIN042506
Etcm Ingredient
Chinese bittersweet alkaloid II
Itcmdb Generated
ITX-INGREDIENT-ACED034E522C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H30N2O3/c1-4-5-6-8-13(2)11-14-12-23-17(15-9-7-10-19-15)20-16(14)18(21)22-3/h7,9-10,13-14,16-17,19-20H,4-6,8,11-12H2,1-3H3/t13?,14-,16-,17+/m0/s1
Mol Wt
322.449
Mol Log P
3.397400000000001
In Ch Ikey
UNQFHHAPQIDJED-AZZBFNOKSA-N
Tcm Name
吊干麻
Tcm Name2
DIAO GAN MA
Mol2 Path
/TCM_database/2007_3d_all/03537.mol2
Reference
2425
Num Hdonors
2
Tcm Name En
Angled Bittersweet
Drug Likeness
0.569
Num Hacceptors
4
Isomeric Smiles
CCCCCC(C)C[C@H]1CO[C@@H](N[C@@H]1C(=O)OC)C2=CC=CN2
Canonical Smiles
CCCCCC(C)CC1COC(NC1C(=O)OC)C2=CC=CN2
Herb Alias Names
2alpha-(2'-pyrrolyl)-4alpha-methoxycarbonyl-5beta-[(2''-methyl)-heptyl]-1,3-oxazacyclohexaneCHEBI:65617Q271340854alpha-methoxycarbonyl-5beta-(2''-methylheptyl)-2alpha-(2'-pyrrolyl)-3,4,5,6-tetrahydro-1,3,2H-oxazinemethyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylatemethyl (2R,4S,5R)-5-(2-methylheptyl)-2-(1H-pyrrol-2-yl)-1,3-oxazinane-4-carboxylate
Molecular Weight
322.230
Molecular Weight
322.4 g/mol
Molecular Formula
C18H30N2O3
Molecular Formula
C18H30N2O3
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.933
Quantitative Estimate Of Drug Likeness（Qed）
0.569