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
- 69951
- Core Entity Id
- 132600
- Source Entity Count
- 1
- Preferred Name
- Alopecurone A
- Name En
- Pubchem Id
- 10032196
- Smiles Canonical
- CC(=CCC(CC1=C2C(=C(C3=C1OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C(C(O2)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C(=C)C)C
- Molecular Formula
- C39H38O9
- Molecular Weight
- 650.2500
- Inchikey
- UVQKYQGWGMUDAI-GCOCXCTMSA-N
- Inchi
- InChI=1S/C39H38O9/c1-19(2)5-6-22(20(3)4)15-29-38-34(31(45)18-32(47-38)28-12-11-25(41)17-30(28)44)36(46)35-33(23-13-26(42)16-27(43)14-23)37(48-39(29)35)21-7-9-24(40)10-8-21/h5,7-14,16-17,22,32-33,37,40-44,46H,3,6,15,18H2,1-2,4H3/t22?,32-,33-,37+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 8.1000
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 157.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alopecurone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Alopecurone A
Itcmdb Generated
ITX-INGREDIENT-81C21EC57E18
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
650.250
Molecular Formula
C39H38O9
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.104