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
- 28854
- Core Entity Id
- 35260
- Source Entity Count
- 1
- Preferred Name
- Oxystemokerrin-n-oxide
- Name En
- Pubchem Id
- 101259885
- Smiles Canonical
- CCC(C1CCC2C3[N+]1(CCCC4(C3C(C(=C5C(=C(C(=O)O5)OC)C)O4)C)O2)[O-])O
- Molecular Formula
- C22H31NO7
- Molecular Weight
- 421.4900
- Inchikey
- RHRRHHZEVNNTPT-ZRLALWQZSA-N
- Inchi
- InChI=1S/C22H31NO7/c1-5-14(24)13-7-8-15-17-16-11(2)19(18-12(3)20(27-4)21(25)28-18)30-22(16,29-15)9-6-10-23(13,17)26/h11,13-17,24H,5-10H2,1-4H3/b19-18-/t11-,13+,14+,15+,16+,17-,22-,23?/m0/s1
- Isomeric Smiles
- CC[C@H]([C@H]1CC[C@@H]2[C@@H]3[N+]1(CCC[C@]4([C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)OC)C)/O4)C)O2)[O-])O
- Cas Id
- Ob Score
- Mol Logp
- 2.4631
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxystemokerrin-n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxystemokerrin-n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
oxystemokerrin-N-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
oxystemokerrin-n-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038528
Npass
NPC122593
Tcmid
16465
Pub Chem
101259885
Tcmbank
TCMBANKIN045443
Etcm Ingredient
oxystemokerrin-N-oxide
Itcmdb Generated
ITX-INGREDIENT-91FC06517956
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H31NO7/c1-5-14(24)13-7-8-15-17-16-11(2)19(18-12(3)20(27-4)21(25)28-18)30-22(16,29-15)9-6-10-23(13,17)26/h11,13-17,24H,5-10H2,1-4H3/b19-18-/t11-,13+,14+,15+,16+,17-,22-,23?/m0/s1
Mol Wt
421.4900000000002
Smiles
CCC(C1CCC2C3[N+]1(CCCC4(C3C(C(=C5C(=C(C(=O)O5)OC)C)O4)C)O2)[O-])O
Mol Log P
2.463100000000001
In Ch Ikey
RHRRHHZEVNNTPT-ZRLALWQZSA-N
Mol2 Path
/TCM_database/2007_3d_all/16476.mol2
Reference
3409
Num Hdonors
1
Drug Likeness
0.425
Num Hacceptors
7
Isomeric Smiles
CC[C@H]([C@H]1CC[C@@H]2[C@@H]3[N+]1(CCC[C@]4([C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)OC)C)/O4)C)O2)[O-])O
Canonical Smiles
CCC(C1CCC2C3[N+]1(CCCC4(C3C(C(=C5C(=C(C(=O)O5)OC)C)O4)C)O2)[O-])O
Molecular Weight
421.210
Molecular Weight
421.5 g/mol
Molecular Formula
C22H31NO7
Molecular Formula
C22H31NO7
Molecular Formula
C22H31NO7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.298
Quantitative Estimate Of Drug Likeness（Qed）
0.568