Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2973
- Core Entity Id
- 6493
- Source Entity Count
- 1
- Preferred Name
- 3,14-dihydroangustine
- Name En
- Pubchem Id
- 176611
- Smiles Canonical
- C=CC1=CN=CC2=C1CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4
- Molecular Formula
- C20H17N3O
- Molecular Weight
- 315.3760
- Inchikey
- IXOJTVYILPQBAA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H17N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,10-11,18,22H,1,7-9H2
- Isomeric Smiles
- C=CC1=CN=CC2=C1CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4
- Cas Id
- Ob Score
- Mol Logp
- 3.5016
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,14-Dihydroangustine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,14-dihydroangustine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,14-dihydroangustine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,14-dihydroangustine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Ethenyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Ethenyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
116965-55-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
116965-55-0
Role
alias
Source
HERB_v2
Preferred
No
Name
97168-60-0
Role
alias
Source
HERB_v2
Preferred
No
Name
97168-60-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5280644
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5280644
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90914081
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90914081
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13,13b,14-tetrahydro
Role
alias
Source
HERB_v2
Preferred
No
Name
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13,13b,14-tetrahydro
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Ethenyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one116965-55-097168-60-0CHEMBL5280644DTXSID90914081Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13,13b,14-tetrahydro
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006929
Tcmid
5539
Pub Chem
176611
Tcmbank
TCMBANKIN049964
Etcm Ingredient
3,14-Dihydroangustine
Itcmdb Generated
ITX-INGREDIENT-A2CB186B9AC6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H17N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,10-11,18,22H,1,7-9H2
Mol Wt
315.376
Smiles
C=CC1=CN=CC2=C1CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Mol Log P
3.501600000000002
In Ch Ikey
IXOJTVYILPQBAA-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/05540.mol2
Reference
2178
Num Hdonors
1
Drug Likeness
0.747
Num Hacceptors
2
Isomeric Smiles
C=CC1=CN=CC2=C1CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Canonical Smiles
C=CC1=CN=CC2=C1CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Herb Alias Names
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 1-ethenyl-8,13,13b,14-tetrahydro116965-55-0CHEMBL5280644DTXSID909140811-Ethenyl-8,13,13b,14-tetrahydroindolo[2',3':3,4]pyrido[1,2-b][2,7]naphthyridin-5(7H)-one97168-60-0
Molecular Weight
315.140
Molecular Weight
315.4 g/mol
Molecular Formula
C20H17N3O
Molecular Formula
C20H17N3O
Molecular Formula
C20H17N3O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.747