ITCMDBv1
IngredientID 34962

Tetrahydroalstonine

C21H24N2O3

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Relationship Network

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

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34962
Core Entity Id
42048
Source Entity Count
1
Preferred Name
Tetrahydroalstonine
Name En
Pubchem Id
11871584
Smiles Canonical
CC1C2C[NH+]3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Molecular Formula
C21H24N2O3
Molecular Weight
352.4340
Inchikey
GRTOGORTSDXSFK-DLLGKBFGSA-N
Inchi
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Cas Id
6974-90-4
Ob Score
32.4198
Mol Logp
3.1788
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.8010
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tetrahydroalstonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetrahydroalstonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrahydroalstonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tetrahydroalstonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tetrahydroalstonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Tetrahydroalstonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Tetrahydroalstonine
Role
alias
Source
HERB_v2
Preferred
No
Name
16,17-Didehydro-19-methyloxayohimban-16-carboxylic acid, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
4-27-00-07926 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0678
Role
alias
Source
TCMBank
Preferred
No
Name
6474-90-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6474-90-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6474-90-4
Role
alias
Source
TCMBank
Preferred
No
Name
6U62R2Y5Y2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6U62R2Y5Y2
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS-003047
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948288
Role
alias
Source
TCMBank
Preferred
No
Name
Alstonine, 3,4,5,6-tetrahydro
Role
alias
Source
TCMBank
Preferred
No
Name
Alstonine, 3,4,5,6-tetrahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Alstonine, 3,4,5,6-tetrahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alstonine, 3,4,5,6-tetrahydro- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Alstonine, 3,4,5,6-tetrahydro-, (3alpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
Alstonine, tetrahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Alstonine, tetrahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0097270
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0097270
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0097270
Role
alias
Source
itcmdb_public
Preferred
No
Name
C11682
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9479
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9479
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:95146
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 229-331-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 229-331-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 229-331-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS1569H08
Role
alias
Source
TCMBank
Preferred
No
Name
METHYL (15S,16S,20S)-16-METHYL-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-2(10),4,6,8,18-PENTAENE-19-CARBOXYLATE
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00083501
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (19alpha,20alpha)-16,17-didehydro-19-methyloxayohimban-16-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163632-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 72115
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 72115
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 72115
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-alpha,20-alpha)-
Role
alias
Source
TCMBank
Preferred
No
Name
PDSP2_001642
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000593
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000593
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000593
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_462
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14095094
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002685
Role
alias
Source
TCMBank
Preferred
No
Name
Tetrahydroalstonine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Tetrahydroalstonine16,17-Didehydro-19-methyloxayohimban-16-carboxylic acid, methyl ester4-27-00-07926 (Beilstein Handbook Reference)4CN-06786474-90-46U62R2Y5Y2AIDS-003047AKOS032948288Alstonine, 3,4,5,6-tetrahydroAlstonine, 3,4,5,6-tetrahydro-Alstonine, 3,4,5,6-tetrahydro- (8CI)Alstonine, 3,4,5,6-tetrahydro-, (3alpha)-Alstonine, tetrahydro-BRN 0097270C11682CHEBI:9479CHEBI:95146EINECS 229-331-0HMS1569H08METHYL (15S,16S,20S)-16-METHYL-17-OXA-3,13-DIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-2(10),4,6,8,18-PENTAENE-19-CARBOXYLATEMFCD00083501Methyl (19alpha,20alpha)-16,17-didehydro-19-methyloxayohimban-16-carboxylateNCGC00163632-01NSC 72115Oxayohimban-16-carboxylic acid, 16,17-didehydro-19-methyl-, methyl ester, (19-alpha,20-alpha)-PDSP2_001642Prestwick0_000593Prestwick1_000593Prestwick2_000593Prestwick_462SCHEMBL14095094SPBio_002685

Cross References

Trusted external identifiers retained for this final record.

Cas
6474-90-46974-90-4
Herb
HBIN046052
Tcmid
21039
Tcmsp
MOL008457
Sym Map
SMIT01642SMIT09747
Tcm Id
25019547
Pub Chem
1187158472340
Tcmbank
TCMBANKIN012636
Etcm Ingredient
Tetrahydroalstonine
Itcmdb Generated
ITX-INGREDIENT-8DC4A9AE8FF8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1
Mol Wt
352.434
Cas Id
6974-90-4
Smiles
CC1C2C[NH+]3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Mol Log P
3.178800000000002
Version
v1,v2
In Ch Ikey
GRTOGORTSDXSFK-DLLGKBFGSA-N
Ob Score
32.41977527
Suppress
1
Num Hdonors
1
Drug Likeness
0.801
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Molecule Weight
352.42|352.47
Canonical Smiles
CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45
Herb Alias Names
6474-90-4Alstonine, tetrahydro-Alstonine, 3,4,5,6-tetrahydro-EINECS 229-331-0NSC 72115BRN 0097270CHEBI:94796U62R2Y5Y2(-)-Tetrahydroalstonine
Molecular Weight
352.180
Molecular Weight
353.4 g/mol
Molecule Formula
C21H24N2O3
Molecular Formula
C21H24N2O3
Molecular Formula
C21H25N2O3+
Molecular Formula
C21H24N2O3
Num Rotatable Bonds
1
Link Ingredient Id
1642.0
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.801