ITCMDBv1
IngredientID 30797

Protostemonine

C23H31NO6

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Herb: 9Ingredient: 1Target: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30797
Core Entity Id
37413
Source Entity Count
1
Preferred Name
Protostemonine
Name En
Pubchem Id
25256772
Smiles Canonical
N12[C@@]([H])(C([H])([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])C(=O)O3)[C@]4([H])[C@]([H])(O\C(=C(/C(OC([H])([H])[H])=C(C([H])([H])[H])C5=O)\O5)\[C@@]4([H])C([H])([H])[H] )C([H])([H])C([H])([H])C2([H])[H]
Molecular Formula
C23H31NO6
Molecular Weight
417.5020
Inchikey
JDGNFRYDHRYXNL-ROHJGGRPSA-N
Inchi
InChI=1S/C23H31NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h11-12,14-18H,5-10H2,1-4H3/b21-20-/t11-,12-,14-,15-,16+,17-,18+/m0/s1
Isomeric Smiles
C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)C
Cas Id
27495-40-5
Ob Score
13.0620
Mol Logp
2.9047
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.6400
Polar Surface Area
74.0000
Molecular Volume
288.0000
Alogp
2.0000

Names

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

Name
Protostemonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protostemonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protostemonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protostemonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
protostemonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
百部
Role
TCM_name
Source
TCMBank
Preferred
No
Name
直立百部Stemona sessilifolia (Miq.)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI BU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S,6R,11S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S,6R,11S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
27495-40-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
27495-40-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34976
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34976
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS027338621
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS027338621
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69387
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69387
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70649501
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70649501
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-6853
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6853
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1954
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1954
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoprotostemonine
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD12031634
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD12031634
Role
alias
Source
HERB_v2
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

百部直立百部Stemona sessilifolia (Miq.)BAI BU(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S,6R,11S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one27495-40-5AC-34976AKOS027338621CHEBI:69387DTXSID70649501FS-6853HY-N1954IsoprotostemonineMFCD120316349.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Cas
27495-40-5
Herb
HBIN040948
Tcmid
17978
Tcmsp
MOL009410
Sym Map
SMIT00295
Tcm Id
152523508
Pub Chem
25256772
Tcmbank
TCMBANKIN044688
Etcm Ingredient
Protostemonine
Itcmdb Generated
ITX-INGREDIENT-E132F7C5976A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C23H31NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h11-12,14-18H,5-10H2,1-4H3/b21-20-/t11-,12-,14-,15-,16+,17-,18+/m0/s1
Mol Wt
417.5020000000002
Cas Id
27495-40-5
Smiles
N12[C@@]([H])(C([H])([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])C(=O)O3)[C@]4([H])[C@]([H])(O\C(=C(/C(OC([H])([H])[H])=C(C([H])([H])[H])C5=O)\O5)\[C@@]4([H])C([H])([H])[H] )C([H])([H])C([H])([H])C2([H])[H]
37 Flag
37
C Count
23
Mol Log P
2.904700000000001
N Count
1
O Count
6
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
JDGNFRYDHRYXNL-ROHJGGRPSA-N
Ob Score
13.06213.0623113.06231041
Suppress
0
Tcm Name
百部
Tcm Name2
直立百部Stemona sessilifolia (Miq.)
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/百部/直立百部Stemona sessilifolia (Miq.)/Structure/protostemonine.mol2
Num Hdonors
0
Tcm Name En
BAI BU
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Num H Donors
0
Drug Likeness
0.64
Num Hacceptors
7
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Isomeric Smiles
C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@H]3N2CCC[C@@H]4[C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)C)OC)/O4)C
Molecule Weight
417.55
Num H Acceptors
7
Canonical Smiles
CC1CC(OC1=O)C2CCC3N2CCCC4C3C(C(=C5C(=C(C(=O)O5)C)OC)O4)C
Herb Alias Names
27495-40-5(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S,6R,11S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-oneCHEBI:69387DTXSID70649501HY-N1954MFCD12031634AKOS027338621FS-6853AC-34976
Molecular Weight
417.220
Molecular Volume
288
Molecular Weight
417
Molecule Formula
C23H31NO6
Molecular Formula
C23H31NO6
Molecular Formula
C23H31NO6
Molecular Formula
C23H31NO6
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
74
Fda Maximum Daily Dose (Fdamdd)
0.875
Quantitative Estimate Of Drug Likeness（Qed）
0.752