Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12886
- Core Entity Id
- 17493
- Source Entity Count
- 1
- Preferred Name
- Boennin
- Name En
- Pubchem Id
- 15380215
- Smiles Canonical
- COC1=C(C2=C(C=C1)C=CC(=O)O2)OC3=C(C=C(C4=C3OC(=O)C=C4)O)O
- Molecular Formula
- C19H12O8
- Molecular Weight
- 368.2970
- Inchikey
- UOWOBKCJCCNEOP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H12O8/c1-24-13-5-2-9-3-6-14(22)25-16(9)19(13)27-18-12(21)8-11(20)10-4-7-15(23)26-17(10)18/h2-8,20-21H,1H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1)C=CC(=O)O2)OC3=C(C=C(C4=C3OC(=O)C=C4)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1115
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Boennin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Boennin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Boennin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
boennin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018703
Npass
NPC304937
Tcmid
2531
Pub Chem
15380215
Tcmbank
TCMBANKIN048438
Etcm Ingredient
Boennin
Itcmdb Generated
ITX-INGREDIENT-BAB8F19D54A5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H12O8/c1-24-13-5-2-9-3-6-14(22)25-16(9)19(13)27-18-12(21)8-11(20)10-4-7-15(23)26-17(10)18/h2-8,20-21H,1H3
Mol Wt
368.297
Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)OC3=C(C=C(C4=C3OC(=O)C=C4)O)O
Mol Log P
3.111500000000002
In Ch Ikey
UOWOBKCJCCNEOP-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02531.mol2
Reference
2495
Num Hdonors
2
Drug Likeness
0.529
Num Hacceptors
8
Isomeric Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)OC3=C(C=C(C4=C3OC(=O)C=C4)O)O
Canonical Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)OC3=C(C=C(C4=C3OC(=O)C=C4)O)O
Molecular Weight
368.050
Molecular Weight
368.3 g/mol
Molecular Formula
C19H12O8
Molecular Formula
C19H12O8
Molecular Formula
C19H12O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.814
Quantitative Estimate Of Drug Likeness（Qed）
0.529