Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 69952
- Core Entity Id
- 132601
- Source Entity Count
- 1
- Preferred Name
- Alopecurone D
- Name En
- Pubchem Id
- 101915836
- Smiles Canonical
- CC(=CCC(CC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=C(C=C4)O)OC)O)C(C(O2)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C(=C)C)C
- Molecular Formula
- C40H40O9
- Molecular Weight
- 664.2700
- Inchikey
- QXJNTDXKZVNKDH-CYXBZXPJSA-N
- Inchi
- InChI=1S/C40H40O9/c1-20(2)6-7-23(21(3)4)16-30-39-35(31(45)19-33(48-39)29-13-12-26(42)18-32(29)47-5)37(46)36-34(24-14-27(43)17-28(44)15-24)38(49-40(30)36)22-8-10-25(41)11-9-22/h6,8-15,17-18,23,33-34,38,41-44,46H,3,7,16,19H2,1-2,4-5H3/t23?,33-,34-,38+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 8.4000
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 146.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alopecurone D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Alopecurone D
Itcmdb Generated
ITX-INGREDIENT-02F41F36CBF2
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
664.270
Molecular Formula
C40H40O9
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.112