ITCMDBv1
IngredientID 28172

Ochotensine

C21H21NO4

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28172
Core Entity Id
34499
Source Entity Count
1
Preferred Name
Ochotensine
Name En
Pubchem Id
442332
Smiles Canonical
CN1CCC2=CC(=C(C=C2C13CC4=C(C3=C)C=CC5=C4OCO5)OC)O
Molecular Formula
C21H21NO4
Molecular Weight
351.4020
Inchikey
MDAWGFZRYVVBAS-NRFANRHFSA-N
Inchi
InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O
Cas Id
Ob Score
Mol Logp
3.0822
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.8560
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ochotensine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ochotensine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ochotensine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小黄紫堇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO HUANG ZI JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Small Ochotsk Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
4959-88-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4959-88-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7'-Methoxy-2'-methyl-6-methylidene-3',4',6,8-tetrahydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinolin]-6'-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7'-Methoxy-2'-methyl-6-methylidene-3',4',6,8-tetrahydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinolin]-6'-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
C09597
Role
alias
Source
HERB_v2
Preferred
No
Name
C09597
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7718
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7718
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10964285
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10964285
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_172884
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_172884
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107568
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107568
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

小黄紫堇XIAO HUANG ZI JINSmall Ochotsk Corydalis(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-ol4959-88-07'-Methoxy-2'-methyl-6-methylidene-3',4',6,8-tetrahydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinolin]-6'-olC09597CHEBI:7718DTXSID10964285Oprea1_172884Q27107568

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037692
Npass
NPC23412
Tcmid
15908
Pub Chem
442332
Tcmbank
TCMBANKIN037765

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/t21-/m0/s1
Mol Wt
351.4020000000001
Mol Log P
3.082200000000002
In Ch Ikey
MDAWGFZRYVVBAS-NRFANRHFSA-N
Tcm Name
小黄紫堇
Tcm Name2
XIAO HUANG ZI JIN
Mol2 Path
/TCM_database/2007_3d_all/15918.mol2
Reference
1521, 2964
Num Hdonors
1
Tcm Name En
Small Ochotsk Corydalis
Drug Likeness
0.856
Num Hacceptors
5
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@@]13CC4=C(C3=C)C=CC5=C4OCO5)OC)O
Canonical Smiles
CN1CCC2=CC(=C(C=C2C13CC4=C(C3=C)C=CC5=C4OCO5)OC)O
Herb Alias Names
4959-88-0(1S)-7-methoxy-2-methyl-6'-methylidenespiro[3,4-dihydroisoquinoline-1,7'-8H-cyclopenta[g][1,3]benzodioxole]-6-olOprea1_172884CHEBI:7718DTXSID10964285C09597Q271075687'-Methoxy-2'-methyl-6-methylidene-3',4',6,8-tetrahydro-2H,2'H-spiro[indeno[4,5-d][1,3]dioxole-7,1'-isoquinolin]-6'-ol
Molecular Weight
351.4 g/mol
Molecular Formula
C21H21NO4
Num Rotatable Bonds
1