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
- 23970
- Core Entity Id
- 29827
- Source Entity Count
- 1
- Preferred Name
- Kurramine-2'-alpha-n-oxide
- Name En
- Pubchem Id
- 11478374
- Smiles Canonical
- C[N+]1(CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)O)[O-]
- Molecular Formula
- C33H28N2O6
- Molecular Weight
- 548.5950
- Inchikey
- ODCQVSILQKLLGC-LHAPQZOASA-N
- Inchi
- InChI=1S/C33H28N2O6/c1-35(38)11-9-21-15-27(37)32-33-31(21)25(35)13-18-2-5-22(6-3-18)39-28-14-19(4-7-26(28)36)12-24-23-17-30(41-33)29(40-32)16-20(23)8-10-34-24/h2-7,14-17,25,36-37H,8-13H2,1H3/t25-,35-/m0/s1
- Isomeric Smiles
- C[N@@+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 6.4737
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.1700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kurramine-2'-alpha-n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kurramine-2'-alpha-n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032379
Tcmid
12347
Pub Chem
11478374
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H28N2O6/c1-35(38)11-9-21-15-27(37)32-33-31(21)25(35)13-18-2-5-22(6-3-18)39-28-14-19(4-7-26(28)36)12-24-23-17-30(41-33)29(40-32)16-20(23)8-10-34-24/h2-7,14-17,25,36-37H,8-13H2,1H3/t25-,35-/m0/s1
Mol Wt
548.5950000000005
Mol Log P
6.473700000000007
In Ch Ikey
ODCQVSILQKLLGC-LHAPQZOASA-N
Num Hdonors
2
Drug Likeness
0.17
Num Hacceptors
7
Isomeric Smiles
C[N@@+]1(CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)O)[O-]
Canonical Smiles
C[N+]1(CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)O)[O-]
Molecular Formula
C33H28N2O6
Num Rotatable Bonds
0