Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 13Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 71342
- Core Entity Id
- 133991
- Source Entity Count
- 1
- Preferred Name
- daunorubicin
- Name En
- Pubchem Id
- 30323
- Smiles Canonical
- CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
- Molecular Formula
- C27H29NO10
- Molecular Weight
- 527.1800
- Inchikey
- STQGQHZAVUOBTE-VGBVRHCVSA-N
- Inchi
- InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.8000
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 186.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
daunorubicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
daunorubicin
Itcmdb Generated
ITX-INGREDIENT-08E2B0F91860
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
527.180
Molecular Formula
C27H29NO10
Fda Maximum Daily Dose (Fdamdd)
0.279
Quantitative Estimate Of Drug Likeness（Qed）
0.182