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
- 14514
- Core Entity Id
- 19298
- Source Entity Count
- 1
- Preferred Name
- Cinereapyrrole a
- Name En
- Pubchem Id
- 11257704
- Smiles Canonical
- COC(=O)C1=C(C(=CN1)C2=CNC3=C2C=C(C=C3)O)C4=CNC5=C4C=C(C=C5)O
- Molecular Formula
- C22H17N3O4
- Molecular Weight
- 387.3950
- Inchikey
- BNSOXMYZQBRSHQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H17N3O4/c1-29-22(28)21-20(16-9-24-19-5-3-12(27)7-14(16)19)17(10-25-21)15-8-23-18-4-2-11(26)6-13(15)18/h2-10,23-27H,1H3
- Isomeric Smiles
- COC(=O)C1=C(C(=CN1)C2=CNC3=C2C=C(C=C3)O)C4=CNC5=C4C=C(C=C5)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5091
- Num H Donors
- 5
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinereapyrrole a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cinereapyrrole a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cinereapyrrole a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020645
Tcmid
3690
Pub Chem
11257704
Tcmbank
TCMBANKIN041515
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H17N3O4/c1-29-22(28)21-20(16-9-24-19-5-3-12(27)7-14(16)19)17(10-25-21)15-8-23-18-4-2-11(26)6-13(15)18/h2-10,23-27H,1H3
Mol Wt
387.3950000000001
Smiles
COC(=O)C1=C(C(=CN1)C2=CNC3=C2C=C(C=C3)O)C4=CNC5=C4C=C(C=C5)O
Mol Log P
4.509100000000003
In Ch Ikey
BNSOXMYZQBRSHQ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/03690.mol2
Reference
4465
Num Hdonors
5
Drug Likeness
0.293
Num Hacceptors
4
Isomeric Smiles
COC(=O)C1=C(C(=CN1)C2=CNC3=C2C=C(C=C3)O)C4=CNC5=C4C=C(C=C5)O
Canonical Smiles
COC(=O)C1=C(C(=CN1)C2=CNC3=C2C=C(C=C3)O)C4=CNC5=C4C=C(C=C5)O
Molecular Weight
387.4 g/mol
Molecular Formula
C22H17N3O4
Molecular Formula
C22H17N3O4
Num Rotatable Bonds
3