ITCMDBv1
IngredientID 27470

Neotuberostemonine

C22H33NO4

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 7Ingredient: 1Target: 3Links: 10
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27470
Core Entity Id
33720
Source Entity Count
1
Preferred Name
Neotuberostemonine
Name En
Pubchem Id
11667940
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
C22H33NO4
Molecular Weight
375.5090
Inchikey
GYOGHROCTSEKDY-UEIGSNQUSA-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
143120-46-1
Ob Score
15.0633
Mol Logp
3.0147
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.6950
Polar Surface Area
56.0000
Molecular Volume
269.0000
Alogp
4.0000

Names

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

Name
Neotuberostemonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neotuberostemonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neotuberostemonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neotuberostemonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
neotuberostemonine
Role
preferred
Source
ETCM_v2
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
(1S,3S,9R,10R,11R,14S,15R,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
(1S,3S,9R,10R,11R,14S,15R,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
143120-46-1
Role
alias
Source
HERB_v2
Preferred
No
Name
143120-46-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948153
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948153
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69386
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69386
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479493
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479493
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501316122
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501316122
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3196
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3196
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19197265
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL19197265
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(1S,3S,9R,10R,11R,14S,15R,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(1S,3S,9R,10R,11R,14S,15R,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-one143120-46-1AKOS032948153CHEBI:69386CHEMBL479493DTXSID501316122HY-N3196SCHEMBL191972659.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
143120-46-124945-84-4
Herb
HBIN036756
Npass
NPC233274
Tcmid
1174615460
Tcmsp
MOL009396MOL009404
Sym Map
SMIT00293SMIT00761
Tcm Id
108823321
Pub Chem
11667940
Tcmbank
TCMBANKIN040754
Etcm Ingredient
neotuberostemonine
Itcmdb Generated
ITX-INGREDIENT-C406A4A5A7D0ITX-INGREDIENT-F674EA2C5704

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/s1
Mol Wt
375.5090000000002
Cas Id
143120-46-124945-84-4
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]
37 Flag
37
C Count
22
Mol Log P
3.014700000000001
N Count
1
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GYOGHROCTSEKDY-UEIGSNQUSA-N
Ob Score
15.0632956415.06329564;10.34713225
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/neotuberostemonine.mol2
Reference
5463
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
0.695
Num Hacceptors
5
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
Molecule Weight
375.56
Num H Acceptors
5
Canonical Smiles
CCC1C2CCCCN3C2C(CC3C4CC(C(=O)O4)C)C5C1OC(=O)C5C
Herb Alias Names
143120-46-1(1S,3S,9R,10R,11R,14S,15R,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-oneCHEBI:69386(1S,3S,9R,10R,11R,14S,15R,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-oneCHEMBL479493SCHEMBL19197265DTXSID501316122HY-N3196AKOS032948153
Molecular Weight
375.240
Molecular Volume
269
Molecular Weight
376
Molecule Formula
C22H33NO4
Molecular Formula
C22H33NO4
Molecular Formula
C22H33NO4
Molecular Formula
C22H33NO4
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
56
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.695