Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12884
- Core Entity Id
- 17491
- Source Entity Count
- 1
- Preferred Name
- Boehmeriasin b
- Name En
- Pubchem Id
- 102420434
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C(CN4CCCCC4C3)C5=CC(=C(C=C52)O)OC
- Molecular Formula
- C23H25NO3
- Molecular Weight
- 363.4570
- Inchikey
- HIIPBPYYJOYQBL-AWEZNQCLSA-N
- Inchi
- InChI=1S/C23H25NO3/c1-26-15-6-7-16-17-9-14-5-3-4-8-24(14)13-21(17)20-12-23(27-2)22(25)11-19(20)18(16)10-15/h6-7,10-12,14,25H,3-5,8-9,13H2,1-2H3/t14-/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C(CN4CCCC[C@H]4C3)C5=CC(=C(C=C52)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.6264
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Boehmeriasin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Boehmeriasin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
boehmeriasin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018701
Npass
NPC109934
Tcmid
2529
Pub Chem
102420434
Tcmbank
TCMBANKIN048385
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H25NO3/c1-26-15-6-7-16-17-9-14-5-3-4-8-24(14)13-21(17)20-12-23(27-2)22(25)11-19(20)18(16)10-15/h6-7,10-12,14,25H,3-5,8-9,13H2,1-2H3/t14-/m0/s1
Mol Wt
363.4570000000001
Smiles
COC1=CC2=C(C=C1)C3=C(CN4CCCCC4C3)C5=CC(=C(C=C52)O)OC
Mol Log P
4.626400000000006
In Ch Ikey
HIIPBPYYJOYQBL-AWEZNQCLSA-N
Mol2 Path
/TCM_database/2007_3d_all/02529.mol2
Reference
5450
Num Hdonors
1
Drug Likeness
0.674
Num Hacceptors
4
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C(CN4CCCC[C@H]4C3)C5=CC(=C(C=C52)O)OC
Canonical Smiles
COC1=CC2=C(C=C1)C3=C(CN4CCCCC4C3)C5=CC(=C(C=C52)O)OC
Molecular Weight
363.4 g/mol
Molecular Formula
C23H25NO3
Molecular Formula
C23H25NO3
Num Rotatable Bonds
2