ITCMDBv1
IngredientID 35938

Tuberostemonine

C21H93NO4

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Herb: 6Ingredient: 1Target: 6Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35938
Core Entity Id
43135
Source Entity Count
1
Preferred Name
Tuberostemonine
Name En
Pubchem Id
100781
Smiles Canonical
[C@]12([H])[C@]([H])([C@]([H])(C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]([H])(C([H])([H])[H])C(=O)O4)[C@]5([H])[C@@]([H])(OC(=O)[C@@]5([H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[H])N3C( [H])([H])C([H])([H])C([H])([H])C2([H])[H]
Molecular Formula
C21H93NO4
Molecular Weight
375.5090
Inchikey
GYOGHROCTSEKDY-JJDZUBOLSA-N
Inchi
InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1
Isomeric Smiles
CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C
Cas Id
1818546
Ob Score
16.2547
Mol Logp
10.0184
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.4310
Polar Surface Area
56.0000
Molecular Volume
271.0000
Alogp
4.0000

Names

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

Name
Tuberostemoenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tuberostemoenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tuberostemoenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tuberostemoenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tuberostemoenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tuberostemonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tuberostemonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tuberostemonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
tuberostemonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
tuberostemonine
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
(1R,3S,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3S,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,31R,7AR,8R,8aS,11S,11aS,11bR)-8-Ethyl-11-methyl-2-((2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl)dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,31R,7AR,8R,8aS,11S,11aS,11bR)-8-Ethyl-11-methyl-2-((2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl)dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6879-01-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6879-01-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NT1AO
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69383
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69383
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furo[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one, 8-ethyldodecahydro-11-methyl-2-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (2S,7aR,8R,8aS,11S,11aS,11bR,11cR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one, 8-ethyldodecahydro-11-methyl-2-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (2S,7aR,8R,8aS,11S,11aS,11bR,11cR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 366235
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 366235
Role
alias
Source
HERB_v2
Preferred
No
Name
Stenine, 2-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (2beta(2S,4S))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stenine, 2-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (2beta(2S,4S))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tubero-stemonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tubero-stemonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tuberstemonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tuberstemonine
Role
alias
Source
HERB_v2
Preferred
No
Name
azane
Role
alias
Source
TCMBank
Preferred
No
Name
butane
Role
alias
Source
TCMBank
Preferred
No
Name
methane
Role
alias
Source
TCMBank
Preferred
No
Name
methanol
Role
alias
Source
TCMBank
Preferred
No
Name
molecular hydrogen
Role
alias
Source
TCMBank
Preferred
No
Name
trihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
tuberostemoenone
Role
alias
Source
TCMBank
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.

Tuberostemoenone百部直立百部Stemona sessilifolia (Miq.)BAI BU(1R,3S,9R,10R,11S,14S,15S,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one(2S,31R,7AR,8R,8aS,11S,11aS,11bR)-8-Ethyl-11-methyl-2-((2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl)dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one6879-01-2AC1NT1AOCHEBI:69383Furo[2,3-h]pyrrolo[3,2,1-jk][1]benzazepin-10(2H)-one, 8-ethyldodecahydro-11-methyl-2-[(2S,4S)-tetrahydro-4-methyl-5-oxo-2-furanyl]-, (2S,7aR,8R,8aS,11S,11aS,11bR,11cR)-NSC 366235Stenine, 2-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, (2beta(2S,4S))-Tubero-stemonineTuberstemonineazanebutanemethanemethanolmolecular hydrogentrihydrate9.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.

Hit
C0634
Herb
HBIN047310HBIN047311
Npass
NPC194750
Tcmid
2206822069
Tcmsp
MOL009154MOL009364MOL009443
Sym Map
SMIT00291SMIT10323SMIT18099
Tcm Id
322
Pub Chem
1007815322168
Tcmbank
TCMBANKIN001296TCMBANKIN046975
Etcm Ingredient
Tuberostemoenonetuberostemonine
Itcmdb Generated
ITX-INGREDIENT-3280523F6828ITX-INGREDIENT-63A98E2B1A67ITX-INGREDIENT-6C5420E92CE8

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
Alog P
4
In Ch I
InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1InChI=1S/C4H10.CH4O.16CH4.H3N.3H2O.3H2/c1-3-4-2;1-2;;;;;;;;;;;;;;;;;;;;;;;/h3-4H2,1-2H3;2H,1H3;16*1H4;1H3;3*1H2;3*1H
Mol Wt
375.5090000000002423.9780000000003
Cas Id
1818546
Smiles
[C@]12([H])[C@]([H])([C@]([H])(C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@]([H])(C([H])([H])[H])C(=O)O4)[C@]5([H])[C@@]([H])(OC(=O)[C@@]5([H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[H])N3C( [H])([H])C([H])([H])C([H])([H])C2([H])[H][HH].[HH].[HH].C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCC.CO.N.O.O.O
37 Flag
37
C Count
22
Mol Log P
10.018399999999993.014700000000001
N Count
1
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GYOGHROCTSEKDY-JJDZUBOLSA-NVOWZJLCHDMIEHW-UHFFFAOYSA-N
Ob Score
16.2547389816.25553.902635553.90263653.903
Suppress
01
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/tuberostemonine.mol2
Num Hdonors
02
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
0.4310.695
Num Hacceptors
25
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Isomeric Smiles
CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C[HH].[HH].[HH].C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCC.CO.N.O.O.O
Molecule Weight
375.56387.52
Num H Acceptors
5
Canonical Smiles
CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C[HH].[HH].[HH].C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCCC.CO.N.O.O.O
Molecular Weight
375.240387.200
Molecular Volume
271
Molecular Weight
376387.52
Molecule Formula
C22H33NO4
Molecular Formula
C22H29NO5C22H33NO4
Molecular Formula
C22H33NO4
Molecular Formula
C21H93NO4C22H33NO4
Num Rotatable Bonds
12
Link Ingredient Id
10323.0
Num Rotatable Bonds
2
Molecular Polar Surface Area
56
Fda Maximum Daily Dose (Fdamdd)
0.9320.942
Quantitative Estimate Of Drug Likeness（Qed）
0.6950.784