Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13686
- Core Entity Id
- 18383
- Source Entity Count
- 1
- Preferred Name
- Capaurimine
- Name En
- Pubchem Id
- 5315668
- Smiles Canonical
- COC1=C(C(=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O)OC
- Molecular Formula
- C20H23NO5
- Molecular Weight
- 357.4060
- Inchikey
- OVJXYLKOQXXUAJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H23NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,9,14,22-23H,6-8,10H2,1-3H3
- Isomeric Smiles
- COC1=C(C(=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.7791
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Capaurimine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Capaurimine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Capaurimine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
capaurimine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019639
Npass
NPC31326
Tcmid
3115
Pub Chem
5315668
Tcmbank
TCMBANKIN022205
Etcm Ingredient
Capaurimine
Itcmdb Generated
ITX-INGREDIENT-F3E65168D428
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H23NO5/c1-24-16-9-12-6-7-21-10-13-11(4-5-15(22)19(13)25-2)8-14(21)17(12)18(23)20(16)26-3/h4-5,9,14,22-23H,6-8,10H2,1-3H3
Mol Wt
357.4060000000001
Smiles
COC1=C(C(=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O)OC
Mol Log P
2.779100000000001
In Ch Ikey
OVJXYLKOQXXUAJ-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.88
Num Hacceptors
6
Isomeric Smiles
COC1=C(C(=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O)OC
Canonical Smiles
COC1=C(C(=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O)OC
Molecular Weight
357.160
Molecular Formula
C20H23NO5
Molecular Formula
C20H23NO5
Molecular Formula
C20H23NO5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.880