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
- 67699
- Core Entity Id
- 130348
- Source Entity Count
- 1
- Preferred Name
- 2α-Hydroxypyracrenic acid
- Name En
- Pubchem Id
- 131750901
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)O)C)C)C(=O)O
- Molecular Formula
- C39H54O7
- Molecular Weight
- 634.3900
- Inchikey
- AWDJEUILTFQWKH-UKTHLTGXSA-N
- Inchi
- InChI=1S/C39H54O7/c1-22(2)24-14-17-39(34(44)45)19-18-37(6)25(32(24)39)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-23-8-11-26(40)27(41)20-23/h8-9,11,13,20,24-25,28-30,32-33,40-42H,1,10,12,14-19,21H2,2-7H3,(H,44,45)/b13-9+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 9.2000
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 124.0000
- Molecular Volume
- Alogp
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
2α-Hydroxypyracrenic acid
Itcmdb Generated
ITX-INGREDIENT-5822F2F66F8D
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
634.390
Molecular Formula
C39H54O7
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.113