Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13812
- Core Entity Id
- 18522
- Source Entity Count
- 1
- Preferred Name
- (?)-caryachine-n-oxide
- Name En
- Pubchem Id
- 102304443
- Smiles Canonical
- C[N+]1(C2CC3=CC4=C(C=C3C1CC5=CC(=C(C=C25)O)OC)OCO4)[O-]
- Molecular Formula
- C19H19NO5
- Molecular Weight
- 341.3630
- Inchikey
- NXKGXYXKEYAJTA-AUSJPIAWSA-N
- Inchi
- InChI=1S/C19H19NO5/c1-20(22)14-4-11-6-18-19(25-9-24-18)8-13(11)15(20)3-10-5-17(23-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-,20+/m0/s1
- Isomeric Smiles
- C[N@+]1([C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)O)OC)OCO4)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 2.9685
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Caryachine-N-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-caryachine-n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-caryachine-n-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-caryachine-n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(-)-Caryachine-N-oxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019805
Npass
NPC223263
Tcmid
3240
Pub Chem
102304443
Tcmbank
TCMBANKIN002830
Etcm Ingredient
(-)-Caryachine-N-oxide
Itcmdb Generated
ITX-INGREDIENT-B3CD4B05A676
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H19NO5/c1-20(22)14-4-11-6-18-19(25-9-24-18)8-13(11)15(20)3-10-5-17(23-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-,20+/m0/s1
Mol Wt
341.3630000000001
Smiles
C[N+]1(C2CC3=CC4=C(C=C3C1CC5=CC(=C(C=C25)O)OC)OCO4)[O-]
Mol Log P
2.968500000000001
In Ch Ikey
NXKGXYXKEYAJTA-AUSJPIAWSA-N
Num Hdonors
1
Drug Likeness
0.638
Num Hacceptors
5
Isomeric Smiles
C[N@+]1([C@H]2CC3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)O)OC)OCO4)[O-]
Canonical Smiles
C[N+]1(C2CC3=CC4=C(C=C3C1CC5=CC(=C(C=C25)O)OC)OCO4)[O-]
Molecular Weight
341.130
Molecular Weight
341.4 g/mol
Molecular Formula
C19H19NO5
Molecular Formula
C19H19NO5
Molecular Formula
C19H19NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.999
Quantitative Estimate Of Drug Likeness（Qed）
0.638