ITCMDBv1
IngredientID 18357

Ergocornine

C31H39N5O5

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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: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18357
Core Entity Id
23582
Source Entity Count
1
Preferred Name
Ergocornine
Name En
Pubchem Id
73453
Smiles Canonical
CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Molecular Formula
C31H39N5O5
Molecular Weight
561.6830
Inchikey
UJYGDMFEEDNVBF-OGGGUQDZSA-N
Inchi
InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
Isomeric Smiles
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Cas Id
Ob Score
Mol Logp
2.0402
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.5260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ergocornine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ergocornine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ergocornine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
564-36-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
564-36-3
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0078784
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0078784
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4820
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4820
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-272-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-272-7
Role
alias
Source
HERB_v2
Preferred
No
Name
ERGOCORNINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ERGOCORNINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergocornin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergocornin
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000069342
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000069342
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 407316
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 407316
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-7W36B25464
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7W36B25464
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergocorninine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ergocorninine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
564-37-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6010ED1B7H
Role
alias
Source
HERB_v2
Preferred
No
Name
8-EPIERGOCORNINE
Role
alias
Source
HERB_v2
Preferred
No
Name
8-ISOERGOCORNINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10891860
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-273-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoergocornine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6010ED1B7H
Role
alias
Source
HERB_v2
Preferred
No
Name
ergocorine mesylate
Role
alias
Source
HERB_v2
Preferred
No
Name
麦角菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ergot
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
五爪龙Cairo MorninggIory
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

564-36-3BRN 0078784CHEBI:4820EINECS 209-272-7ERGOCORNINE [MI]ErgocorninMLS000069342NSC 407316UNII-7W36B25464Ergocorninine564-37-46010ED1B7H8-EPIERGOCORNINE8-ISOERGOCORNINEDTXSID10891860EINECS 209-273-2IsoergocornineUNII-6010ED1B7Hergocorine mesylate麦角菌MAI JIAOErgot五爪龙Cairo MorninggIory

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025492HBIN025493
Tcmid
72317232
Tcm Id
14549145501569622534225354570
Pub Chem
7345310007994
Tcmbank
TCMBANKIN005352TCMBANKIN010879TCMBANKIN055886
Itcmdb Generated
ITX-INGREDIENT-48284DDB7C1E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
Mol Wt
561.6830000000003
Smiles
CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Mol Log P
2.040200000000001
In Ch Ikey
UJYGDMFEEDNVBF-OGGGUQDZSA-N
Tcm Name
麦角菌
Tcm Name2
MAI JIAO
Mol2 Path
/TCM_database/2003_3d_all/2820.mol2
Reference
5, 6, 658
Num Hdonors
3
Tcm Name En
Ergot
Drug Likeness
0.526
Num Hacceptors
6
Isomeric Smiles
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Canonical Smiles
CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Herb Alias Names
564-36-3ErgocorninEINECS 209-272-7NSC 407316BRN 0078784CHEBI:4820MLS000069342UNII-7W36B25464ERGOCORNINE [MI]
Molecular Weight
561.7 g/mol
Molecular Formula
C31H39N5O5
Molecular Formula
C31H39N5O5
Num Rotatable Bonds
4