ITCMDBv1
IngredientID 18359

Ergocristine

C35H39N5O5

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Herb: 1Ingredient: 1Target: 13Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18359
Core Entity Id
23585
Source Entity Count
1
Preferred Name
Ergocristine
Name En
Pubchem Id
31116
Smiles Canonical
CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C
Molecular Formula
C35H39N5O5
Molecular Weight
609.7270
Inchikey
HEFIYUQVAZFDEE-MKTPKCENSA-N
Inchi
InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
Isomeric Smiles
CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
Cas Id
511-08-0
Ob Score
6.4160
Mol Logp
2.6269
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.4100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ergocristine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ergocristine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ergocristine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ergocristine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ergocristine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3E58HO2T0U
Role
alias
Source
HERB_v2
Preferred
No
Name
3E58HO2T0U
Role
alias
Source
itcmdb_public
Preferred
No
Name
511-08-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
511-08-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4821
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4821
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-120-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-120-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ERGOCRISTINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ERGOCRISTINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergocristin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergocristin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergocrystine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergocrystine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 93743
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 93743
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3E58HO2T0U
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3E58HO2T0U
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergocristinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ergocristinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(8alpha)-5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
511-07-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60862080
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-119-1
Role
alias
Source
HERB_v2
Preferred
No
Name
ERGOCRISTINE 8.ALPHA.-ISOMER
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoergocristine
Role
alias
Source
itcmdb_public
Preferred
No
Name
LJ6FET17QU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-LJ6FET17QU
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

Aliases

Additional names normalized into the restored final schema.

3E58HO2T0U511-08-0CHEBI:4821EINECS 208-120-7ERGOCRISTINE [MI]ErgocristinErgocrystineNSC 93743UNII-3E58HO2T0UErgocristinine(6aR,9S)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide(8alpha)-5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-3',6',18-trione511-07-9DTXSID60862080EINECS 208-119-1ERGOCRISTINE 8.ALPHA.-ISOMERIsoergocristineLJ6FET17QUUNII-LJ6FET17QU麦角菌MAI JIAOErgot

Cross References

Trusted external identifiers retained for this final record.

Cas
511-08-0
Herb
HBIN025494HBIN025495
Npass
NPC56109NPC203217
Tcmid
72337234
Tcmsp
MOL013303
Sym Map
SMIT13973
Tcm Id
1284912850128511455114552145531455415697181391814018141225364569
Pub Chem
311167067483
Tcmbank
TCMBANKIN001762TCMBANKIN012727TCMBANKIN052456
Etcm Ingredient
ergocristine
Itcmdb Generated
ITX-INGREDIENT-4C686D2DA7E2ITX-INGREDIENT-C368043D52FB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
Mol Wt
609.7270000000001
Cas Id
511-08-0
Smiles
CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C
Mol Log P
2.626900000000001
Version
v1,v2
In Ch Ikey
HEFIYUQVAZFDEE-MKTPKCENSA-N
Ob Score
6.4166.4164675176.416468
Suppress
0
Tcm Name
麦角菌
Tcm Name2
MAI JIAO
Mol2 Path
/TCM_database/2003_3d_all/2822.mol2
Reference
6, 658
Num Hdonors
3
Tcm Name En
Ergot
Drug Likeness
0.41
Num Hacceptors
6
Isomeric Smiles
CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C
Molecule Weight
609.79
Canonical Smiles
CC(C)C1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C
Herb Alias Names
511-08-0ErgocrystineErgocristinUNII-3E58HO2T0UNSC 937433E58HO2T0UCHEBI:4821EINECS 208-120-7ERGOCRISTINE [MI]
Molecular Weight
609.300
Molecular Weight
609.71
Molecular Formula
C35H39N5O5
Molecular Formula
C35H39N5O5
Molecular Formula
C35H39N5O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.410