Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18369
- Core Entity Id
- 23595
- Source Entity Count
- 1
- Preferred Name
- Ergosine
- Name En
- Pubchem Id
- 105137
- Smiles Canonical
- CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
- Molecular Formula
- C30H37N5O5
- Molecular Weight
- 547.6560
- Inchikey
- NESVMZOPWPCFAU-ZPRCMDFASA-N
- Inchi
- InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1
- Isomeric Smiles
- CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7942
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ergosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ergosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ergosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ergosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
561-94-4
Role
alias
Source
HERB_v2
Preferred
No
Name
561-94-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6WF908487H
Role
alias
Source
HERB_v2
Preferred
No
Name
6WF908487H
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0102152
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0102152
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4823
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4823
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-226-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-226-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
ERGOSINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ERGOSINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 122047
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 122047
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6WF908487H
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6WF908487H
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Ergosine
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Ergosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergosinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ergosinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-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
.ALPHA.-ERGOSININE
Role
alias
Source
HERB_v2
Preferred
No
Name
2CM22YRC6B
Role
alias
Source
HERB_v2
Preferred
No
Name
596-88-3
Role
alias
Source
HERB_v2
Preferred
No
Name
ALPHA-ERGOSININE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40276363
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ergoclavinine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2CM22YRC6B
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.
561-94-46WF908487HBRN 0102152CHEBI:4823EINECS 209-226-6ERGOSINE [MI]NSC 122047UNII-6WF908487Halpha-ErgosineErgosinine(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-7-(2-methylpropyl)-5,8-dioxo-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.ALPHA.-ERGOSININE2CM22YRC6B596-88-3ALPHA-ERGOSININEDTXSID40276363ErgoclavinineUNII-2CM22YRC6B麦角菌MAI JIAOErgot
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025506HBIN025507
Npass
NPC49336NPC249875
Tcmid
72427243
Tcm Id
1814222540225414566
Pub Chem
10513710030389
Tcmbank
TCMBANKIN020023TCMBANKIN023284TCMBANKIN052459TCMBANKIN050764
Etcm Ingredient
ergosine
Itcmdb Generated
ITX-INGREDIENT-B78A7E70D928ITX-INGREDIENT-7EC6B3AC1C21ITX-INGREDIENT-DEE88FF9512A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22-,23+,24+,29-,30+/m1/s1
Mol Wt
547.6560000000003
Smiles
CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Mol Log P
1.794200000000001
In Ch Ikey
NESVMZOPWPCFAU-ZPRCMDFASA-N
Tcm Name
麦角菌
Tcm Name2
MAI JIAO
Mol2 Path
/TCM_database/2003_3d_all/2832.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Ergot
Drug Likeness
0.537
Num Hacceptors
6
Isomeric Smiles
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(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)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
Herb Alias Names
561-94-4alpha-ErgosineEINECS 209-226-6NSC 122047BRN 0102152UNII-6WF908487HERGOSINE [MI]6WF908487HCHEBI:4823
Molecular Weight
547.280
Molecular Weight
547.6 g/mol
Molecular Formula
C30H37N5O5
Molecular Formula
C30H37N5O5
Molecular Formula
C30H37N5O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.538