Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 70317
- Core Entity Id
- 132966
- Source Entity Count
- 1
- Preferred Name
- benzoyloxypaeoniflorin
- Name En
- Pubchem Id
- 21631107
- Smiles Canonical
- CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O
- Molecular Formula
- C30H32O13
- Molecular Weight
- 600.1800
- Inchikey
- VIWQCBZFJFSCLC-HRCYFWENSA-N
- Inchi
- InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.3000
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 191.0000
- Molecular Volume
- Alogp
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
benzoyloxypaeoniflorin
Itcmdb Generated
ITX-INGREDIENT-F07088ABA55F
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
600.180
Molecular Formula
C30H32O13
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.259