Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10838
- Core Entity Id
- 15209
- Source Entity Count
- 1
- Preferred Name
- Angustoline
- Name En
- Pubchem Id
- 3084765
- Smiles Canonical
- CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O
- Molecular Formula
- C20H17N3O2
- Molecular Weight
- 331.3750
- Inchikey
- NDHJXXLIRWAMEN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H17N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-11,22,24H,6-7H2,1H3
- Isomeric Smiles
- CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1542
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Angustoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Angustoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Angustoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Angustoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
angustoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(1-Hydroxyethyl)-8,13-dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(1-Hydroxyethyl)-8,13-dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
19-(1-HYDROXYETHYL)-3,13,17-TRIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-1(21),2(10),4,6,8,15(20),16,18-OCTAEN-14-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
Role
alias
Source
HERB_v2
Preferred
No
Name
19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
40041-95-0
Role
alias
Source
HERB_v2
Preferred
No
Name
40041-95-0
Role
alias
Source
TCMBank
Preferred
No
Name
40041-95-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1MJ374
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001552
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001552
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001552
Role
alias
Source
HERB_v2
Preferred
No
Name
Angustoline
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-A66206989-001-01-4
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-A66206989-001-01-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRD-A66206989-001-01-4
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90960503
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90960503
Role
alias
Source
HERB_v2
Preferred
No
Name
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-1-(1-hydroxyethyl)-, (-)-
Role
alias
Source
TCMBank
Preferred
No
Name
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-1-(1-hydroxyethyl)-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-1-(1-hydroxyethyl)-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3130934
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3130934
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3130934
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(1-Hydroxyethyl)-8,13-dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one19-(1-HYDROXYETHYL)-3,13,17-TRIAZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]HENICOSA-1(21),2(10),4,6,8,15(20),16,18-OCTAEN-14-ONE19-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one40041-95-0AC1MJ374ACon1_001552BRD-A66206989-001-01-4DTXSID90960503Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-1-(1-hydroxyethyl)-, (-)-SCHEMBL3130934
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016142
Npass
NPC169318
Tcmid
1252
Sym Map
SMIT14308
Tcm Id
6771
Pub Chem
3084765
Tcmbank
TCMBANKIN000922
Etcm Ingredient
Angustoline
Itcmdb Generated
ITX-INGREDIENT-3654DFC745E5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H17N3O2/c1-11(24)15-9-21-10-16-14(15)8-18-19-13(6-7-23(18)20(16)25)12-4-2-3-5-17(12)22-19/h2-5,8-11,22,24H,6-7H2,1H3
Mol Wt
331.375
Smiles
CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O
Mol Log P
3.154200000000001
Version
v1,v2
In Ch Ikey
NDHJXXLIRWAMEN-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.563
Num Hacceptors
4
Isomeric Smiles
CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O
Canonical Smiles
CC(C1=C2C=C3C4=C(CCN3C(=O)C2=CN=C1)C5=CC=CC=C5N4)O
Herb Alias Names
40041-95-019-(1-hydroxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-oneIndolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-1-(1-hydroxyethyl)-, (-)-19-(1-hydroxyethyl)-3,13,17-triazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-oneSCHEMBL3130934ACon1_001552DTXSID90960503BRD-A66206989-001-01-41-(1-Hydroxyethyl)-8,13-dihydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one
Molecular Weight
331.130
Molecular Weight
331.4 g/mol
Molecule Formula
C20H17N3O2
Molecular Formula
C20H17N3O2
Molecular Formula
C20H17N3O2
Molecular Formula
C20H17N3O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.563