Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29004
- Core Entity Id
- 35424
- Source Entity Count
- 1
- Preferred Name
- Palustridine
- Name En
- Pubchem Id
- 5320389
- Smiles Canonical
- CCC(C1C=CCC2N1CCCN(CCCCNC(=O)C2)C=O)O
- Molecular Formula
- C18H31N3O3
- Molecular Weight
- 337.4640
- Inchikey
- TYRJPNHABXLXHV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24)
- Isomeric Smiles
- CCC(C1C=CCC2N1CCCN(CCCCNC(=O)C2)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9050
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Palustridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Palustridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Palustridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
palustridine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038714
Npass
NPC145654
Tcmid
16562
Pub Chem
5320389
Tcmbank
TCMBANKIN033434
Etcm Ingredient
Palustridine
Itcmdb Generated
ITX-INGREDIENT-3E9876317EBA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H31N3O3/c1-2-17(23)16-8-5-7-15-13-18(24)19-9-3-4-10-20(14-22)11-6-12-21(15)16/h5,8,14-17,23H,2-4,6-7,9-13H2,1H3,(H,19,24)
Mol Wt
337.4640000000001
Smiles
CCC(C1C=CCC2N1CCCN(CCCCNC(=O)C2)C=O)O
Mol Log P
0.9050000000000005
In Ch Ikey
TYRJPNHABXLXHV-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.593
Num Hacceptors
4
Isomeric Smiles
CCC(C1C=CCC2N1CCCN(CCCCNC(=O)C2)C=O)O
Canonical Smiles
CCC(C1C=CCC2N1CCCN(CCCCNC(=O)C2)C=O)O
Molecular Weight
337.240
Molecular Formula
C18H31N3O3
Molecular Formula
C18H31N3O3
Molecular Formula
C18H31N3O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.932
Quantitative Estimate Of Drug Likeness（Qed）
0.593