ITCMDBv1
IngredientID 18361

Ergocryptine

C32H41N5O5

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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: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18361
Core Entity Id
23587
Source Entity Count
1
Preferred Name
Ergocryptine
Name En
Pubchem Id
134551
Smiles Canonical
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Molecular Formula
C32H41N5O5
Molecular Weight
575.7100
Inchikey
YDOTUXAWKBPQJW-NSLWYYNWSA-N
Inchi
InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
Isomeric Smiles
CC(C)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
2.4303
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.5040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ergocryptine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ergocryptine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ergocryptine
Role
preferred
Source
HERB_v2
Preferred
Yes
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
12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
511-09-1
Role
alias
Source
HERB_v2
Preferred
No
Name
511-09-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6WFB60157B
Role
alias
Source
HERB_v2
Preferred
No
Name
6WFB60157B
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10276
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10276
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1403281
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1403281
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergocryptine-alpha
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergocryptine-alpha
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Ergocryptine
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Ergocryptine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Ergokryptine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Ergokryptine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergocrytine
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

麦角菌MAI JIAOErgot12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione511-09-16WFB60157BCHEBI:10276CHEMBL1403281Ergocryptine-alphaalpha-Ergocryptinealpha-ErgokryptineErgocrytine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025496HBIN025497
Npass
NPC155444
Tcmid
723525777
Tcm Id
4568
Pub Chem
134551
Tcmbank
TCMBANKIN002492TCMBANKIN041512
Itcmdb Generated
ITX-INGREDIENT-9190ABC815E8

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
Mol Wt
575.7100000000003
Smiles
c(c(n([H])c1[H])c([H])c([H])c2[H])(c2C(=C([H])[C@@]([H])(C(=O)N([H])[C@@](C([H])(C([H])([H])[H])C([H])([H])[H])(C3=O)O[C@@](O[H])([C@]([H])(C([H])([H])C([H])([H])C4([H])[H])N4C(=O)[C@@]5(C([H])([H])C( [H])(C([H])([H])[H])C([H])([H])[H])[H])N35)C([H])([H])N6C([H])([H])[H])[C@@]6([H])C7([H])[H])c17
Mol Log P
2.430300000000001
In Ch Ikey
YDOTUXAWKBPQJW-NSLWYYNWSA-N
Tcm Name
麦角菌
Tcm Name2
MAI JIAO
Mol2 Path
/TCM_database/2007_3d_all/07236.mol2
Reference
5, 6, 658
Num Hdonors
3
Tcm Name En
Ergot
Drug Likeness
0.504
Num Hacceptors
6
Isomeric Smiles
CC(C)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)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Herb Alias Names
alpha-Ergocryptine511-09-1Ergocryptine-alphaCHEMBL1403281CHEBI:1027612'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione6WFB60157Balpha-Ergokryptine12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione
Molecular Formula
C32H41N5O5
Molecular Formula
C32H41N5O5
Num Rotatable Bonds
5