Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 73463
- Core Entity Id
- 136112
- Source Entity Count
- 1
- Preferred Name
- Malonylawobanin
- Name En
- Pubchem Id
- 5281258
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)COC(=O)CC(=O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O
- Molecular Formula
- C39H39O22+
- Molecular Weight
- 859.1900
- Inchikey
- LXITVYYZHYMDFB-AWJFVBHYSA-O
- Inchi
- InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.4438
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 15
- Drug Likeness
- Polar Surface Area
- 350.0000
- Molecular Volume
- Alogp
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
Malonylawobanin
Itcmdb Generated
ITX-INGREDIENT-A096FE00FB95
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
859.190
Molecular Formula
C39H39O22+
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.027