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
- 13881
- Core Entity Id
- 18597
- Source Entity Count
- 1
- Preferred Name
- Cassythidine
- Name En
- Pubchem Id
- 5315733
- Smiles Canonical
- COC1=C2CCNC3C2=C(C4=CC5=C(C=C4C3)OCO5)C6=C1OCO6
- Molecular Formula
- C19H17NO5
- Molecular Weight
- 339.3470
- Inchikey
- BLQMKAOCFLGRCD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H17NO5/c1-21-17-10-2-3-20-12-4-9-5-13-14(23-7-22-13)6-11(9)16(15(10)12)18-19(17)25-8-24-18/h5-6,12,20H,2-4,7-8H2,1H3
- Isomeric Smiles
- COC1=C2C(=C3C4=CC5=C(C=C4CC6C3=C1CCN6)OCO5)OCO2
- Cas Id
- Ob Score
- Mol Logp
- 2.5625
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cassythidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cassythidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cassythidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cassythidine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019891
Npass
NPC76637
Tcmid
3295
Pub Chem
5315733
Tcmbank
TCMBANKIN027142
Etcm Ingredient
Cassythidine
Itcmdb Generated
ITX-INGREDIENT-47C01095AC72
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H17NO5/c1-21-17-10-2-3-20-12-4-9-5-13-14(23-7-22-13)6-11(9)16(15(10)12)18-19(17)25-8-24-18/h5-6,12,20H,2-4,7-8H2,1H3
Mol Wt
339.3470000000001
Smiles
COC1=C2CCNC3C2=C(C4=CC5=C(C=C4C3)OCO5)C6=C1OCO6
Mol Log P
2.562500000000001
In Ch Ikey
BLQMKAOCFLGRCD-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.862
Num Hacceptors
6
Isomeric Smiles
COC1=C2C(=C3C4=CC5=C(C=C4CC6C3=C1CCN6)OCO5)OCO2
Canonical Smiles
COC1=C2C(=C3C4=CC5=C(C=C4CC6C3=C1CCN6)OCO5)OCO2
Molecular Weight
339.110
Molecular Formula
C19H17NO5
Molecular Formula
C19H17NO5
Molecular Formula
C19H17NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.862