Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 71698
- Core Entity Id
- 134347
- Source Entity Count
- 1
- Preferred Name
- Doxorubicin Hydrochloride
- Name En
- Pubchem Id
- 443939
- Smiles Canonical
- CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl
- Molecular Formula
- C27H30ClNO11
- Molecular Weight
- 579.1500
- Inchikey
- MWWSFMDVAYGXBV-RUELKSSGSA-N
- Inchi
- InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.4231
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 206.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Doxorubicin Hydrochloride
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Doxorubicin Hydrochloride
Itcmdb Generated
ITX-INGREDIENT-BB96D4B9610D
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
579.150
Molecular Formula
C27H30ClNO11
Fda Maximum Daily Dose (Fdamdd)
0.323
Quantitative Estimate Of Drug Likeness（Qed）
0.147