Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14837
- Core Entity Id
- 19657
- Source Entity Count
- 1
- Preferred Name
- Clavolonine
- Name En
- Pubchem Id
- 21581110
- Smiles Canonical
- CC1CC23C4CCCN2CCCC3C(=O)CC4C1O
- Molecular Formula
- C16H25NO2
- Molecular Weight
- 263.3810
- Inchikey
- LBISDCPXNBKNSN-SWTKMSQOSA-N
- Inchi
- InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-13,15,19H,2-9H2,1H3/t10-,11-,12+,13+,15+,16+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3C(=O)C[C@@H]4[C@@H]1O
- Cas Id
- Ob Score
- 13.6682
- Mol Logp
- 1.8369
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clavolonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Clavolonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clavolonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Clavolonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
clavolonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Clavolonine
Role
alias
Source
TCMBank
Preferred
No
Name
NS00094256
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094256
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
NS00094256
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021064
Npass
NPC130198
Tcmid
3813
Tcmsp
MOL005414
Sym Map
SMIT01345SMIT07175
Tcm Id
5583
Pub Chem
21581110
Tcmbank
TCMBANKIN020399
Etcm Ingredient
Clavolonine
Itcmdb Generated
ITX-INGREDIENT-B83F6D9FD628
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H25NO2/c1-10-9-16-12-4-2-6-17(16)7-3-5-13(16)14(18)8-11(12)15(10)19/h10-13,15,19H,2-9H2,1H3/t10-,11-,12+,13+,15+,16+/m0/s1
Mol Wt
263.381
Smiles
CC1CC23C4CCCN2CCCC3C(=O)CC4C1O
Mol Log P
1.8369
Version
v1,v2
In Ch Ikey
LBISDCPXNBKNSN-SWTKMSQOSA-N
Ob Score
13.6681583
Suppress
1
Num Hdonors
1
Drug Likeness
0.725
Num Hacceptors
3
Isomeric Smiles
C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3C(=O)C[C@@H]4[C@@H]1O
Molecule Weight
263.42
Canonical Smiles
CC1CC23C4CCCN2CCCC3C(=O)CC4C1O
Herb Alias Names
NS00094256
Molecular Weight
263.190
Molecular Weight
263.37 g/mol
Molecule Formula
C16H25NO2
Molecular Formula
C16H25NO2
Molecular Formula
C16H25NO2
Molecular Formula
C16H25NO2
Num Rotatable Bonds
0
Link Ingredient Id
1345.0
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.725