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
- 11317
- Core Entity Id
- 15747
- Source Entity Count
- 1
- Preferred Name
- Arenarine b
- Name En
- Pubchem Id
- 101726885
- Smiles Canonical
- COCC(C1=NC=CC2=C1NC3=CC=CC=C23)O
- Molecular Formula
- C14H14N2O2
- Molecular Weight
- 242.2780
- Inchikey
- QZQZNYPPPNBAEP-LBPRGKRZSA-N
- Inchi
- InChI=1S/C14H14N2O2/c1-18-8-12(17)14-13-10(6-7-15-14)9-4-2-3-5-11(9)16-13/h2-7,12,16-17H,8H2,1H3/t12-/m0/s1
- Isomeric Smiles
- COC[C@@H](C1=NC=CC2=C1NC3=CC=CC=C23)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3959
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arenarine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arenarine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arenarine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
arenarine b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016704
Tcmid
1660
Pub Chem
101726885
Tcmbank
TCMBANKIN037147
Etcm Ingredient
arenarine B
Itcmdb Generated
ITX-INGREDIENT-D88873E832D4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H14N2O2/c1-18-8-12(17)14-13-10(6-7-15-14)9-4-2-3-5-11(9)16-13/h2-7,12,16-17H,8H2,1H3/t12-/m0/s1
Mol Wt
242.278
Smiles
COCC(C1=NC=CC2=C1NC3=CC=CC=C23)O
Mol Log P
2.395900000000001
In Ch Ikey
QZQZNYPPPNBAEP-LBPRGKRZSA-N
Mol2 Path
/TCM_database/2007_3d_all/01660.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.741
Num Hacceptors
3
Isomeric Smiles
COC[C@@H](C1=NC=CC2=C1NC3=CC=CC=C23)O
Canonical Smiles
COCC(C1=NC=CC2=C1NC3=CC=CC=C23)O
Molecular Weight
242.110
Molecular Formula
C14H14N2O2
Molecular Formula
C14H14N2O2
Molecular Formula
C14H14N2O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.741