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
- 28853
- Core Entity Id
- 35258
- Source Entity Count
- 1
- Preferred Name
- Oxystemokerrin
- Name En
- Pubchem Id
- 101259884
- Smiles Canonical
- CCC(C1CCC2C3N1CCCC4(C3C(C(=C5C(=C(C(=O)O5)OC)C)O4)C)O2)O
- Molecular Formula
- C22H31NO6
- Molecular Weight
- 405.4910
- Inchikey
- ARNXIFIKBFAWQG-JTTNXXOSSA-N
- Inchi
- InChI=1S/C22H31NO6/c1-5-14(24)13-7-8-15-17-16-11(2)19(18-12(3)20(26-4)21(25)27-18)29-22(16,28-15)9-6-10-23(13)17/h11,13-17,24H,5-10H2,1-4H3/b19-18-/t11-,13+,14+,15+,16+,17-,22-/m0/s1
- Isomeric Smiles
- CC[C@H]([C@H]1CC[C@@H]2[C@@H]3N1CCC[C@]4([C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)OC)C)/O4)C)O2)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4505
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxystemokerrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oxystemokerrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxystemokerrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
oxystemokerrin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038527
Npass
NPC109156
Tcmid
16464
Pub Chem
101259884
Tcmbank
TCMBANKIN041918
Etcm Ingredient
Oxystemokerrin
Itcmdb Generated
ITX-INGREDIENT-F587533703F6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H31NO6/c1-5-14(24)13-7-8-15-17-16-11(2)19(18-12(3)20(26-4)21(25)27-18)29-22(16,28-15)9-6-10-23(13)17/h11,13-17,24H,5-10H2,1-4H3/b19-18-/t11-,13+,14+,15+,16+,17-,22-/m0/s1
Mol Wt
405.4910000000002
Smiles
CCC(C1CCC2C3N1CCCC4(C3C(C(=C5C(=C(C(=O)O5)OC)C)O4)C)O2)O
Mol Log P
2.4505
In Ch Ikey
ARNXIFIKBFAWQG-JTTNXXOSSA-N
Mol2 Path
/TCM_database/2007_3d_all/16475.mol2
Reference
3409
Num Hdonors
1
Drug Likeness
0.723
Num Hacceptors
7
Isomeric Smiles
CC[C@H]([C@H]1CC[C@@H]2[C@@H]3N1CCC[C@]4([C@@H]3[C@@H](/C(=C/5\C(=C(C(=O)O5)OC)C)/O4)C)O2)O
Canonical Smiles
CCC(C1CCC2C3N1CCCC4(C3C(C(=C5C(=C(C(=O)O5)OC)C)O4)C)O2)O
Molecular Weight
405.220
Molecular Weight
405.5 g/mol
Molecular Formula
C22H31NO6
Molecular Formula
C22H31NO6
Molecular Formula
C22H31NO6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.049
Quantitative Estimate Of Drug Likeness（Qed）
0.796