Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9973
- Core Entity Id
- 14252
- Source Entity Count
- 1
- Preferred Name
- Alangimarine
- Name En
- Pubchem Id
- 442160
- Smiles Canonical
- COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O
- Molecular Formula
- C19H16N2O3
- Molecular Weight
- 320.3480
- Inchikey
- JWOCTFIJQXTYOK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9768
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alangimarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alangimarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alangimarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alangimarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
AN GE LA BA JIAO FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AngoIa AIangium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-3-methoxy-12-vinyl-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3-methoxy-12-vinyl-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
77156-16-2
Role
alias
Source
HERB_v2
Preferred
No
Name
77156-16-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09329
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09329
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2537
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2537
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90331754
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90331754
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105713
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105713
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AN GE LA BA JIAO FENGAngoIa AIangium*12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one2-hydroxy-3-methoxy-12-vinyl-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one77156-16-2C09329CHEBI:2537DTXSID90331754Q27105713
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015033
Npass
NPC45932
Tcmid
831
Pub Chem
442160
Tcmbank
TCMBANKIN038615
Etcm Ingredient
Alangimarine
Itcmdb Generated
ITX-INGREDIENT-F9D9A5A929F4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-17(22)18(24-2)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3
Mol Wt
320.348
Mol Log P
2.976800000000001
In Ch Ikey
JWOCTFIJQXTYOK-UHFFFAOYSA-N
Tcm Name2
AN GE LA BA JIAO FENG
Mol2 Path
/TCM_database/2007_3d_all/00831.mol2
Reference
658
Num Hdonors
1
Tcm Name En
AngoIa AIangium*
Drug Likeness
0.788
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O
Canonical Smiles
COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O
Herb Alias Names
77156-16-212-ethenyl-2-hydroxy-3-methoxy-5,6-dihydroisoquinolino[2,1-b][2,7]naphthyridin-8-one12-ethenyl-2-hydroxy-3-methoxy-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-oneC09329CHEBI:2537DTXSID90331754Q271057132-hydroxy-3-methoxy-12-vinyl-5,6-dihydro-8H-isoquinolino[2,1-b][2,7]naphthyridin-8-one
Molecular Weight
320.120
Molecular Weight
320.3 g/mol
Molecular Formula
C19H16N2O3
Molecular Formula
C19H16N2O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.917
Quantitative Estimate Of Drug Likeness（Qed）
0.788