Structure Database (LMSD)

Common Name
Asarifolin I
Systematic Name
(11S)-jalapinolic 11-O-α-l-rhamnopyranosyl-(1-3)-O-[4-O-n-dodecanoyl-α-l-rhamnopyranosyl-(1-4)]-O-[2-O-n-octanoyl]-α-l-rhamnopyranosyl-(114)-O-α-l-rhamnopyranosyl-(1-2)-O-β-d-fucopyranoside-(1,3''-lactone)
Synonyms
LM ID
LMSL05000012
Status
Active
Exact Mass
Calculate m/z
1292.78566
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
QOYOSLCTVMCAKL-RCDBSGHUSA-N
InChi (Click to copy)
InChI=1S/C66H116O24/c1-9-12-15-17-18-19-22-26-32-37-46(69)86-61-60(90-62-52(75)49(72)47(70)38(4)78-62)57(87-63-53(76)51(74)55(40(6)80-63)84-44(67)35-30-24-16-13-10-2)42(8)82-66(61)88-56-41(7)81-64-54(77)58(56)85-45(68)36-31-27-23-20-21-25-29-34-43(33-28-14-11-3)83-65-59(89-64)50(73)48(71)39(5)79-65/h38-43,47-66,70-77H,9-37H2,1-8H3/t38-,39+,40-,41-,42-,43-,47-,48-,49+,50-,51-,52+,53+,54+,55-,56-,57-,58-,59+,60+,61+,62-,63-,64-,65-,66-/m0/s1
SMILES (Click to copy)
C1CCCCCC(=O)O[C@@H]2[C@@H](O[C@H]3[C@H](OC(CCCCCCCCCCC)=O)[C@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](OC(CCCCCCC)=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O[C@@H](CCCCC)CCC1)[C@@H]2O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ipomoea asarifolia (#89639)
Magnoliopsida (#3398)
Phytochemical Investigation of the Roots of Ipomoea asarifolia and Antiproliferative Activity of the Isolated Compounds against Multiple Myeloma Cells,
J Nat Prod, 2021
Pubmed ID: 34969245

Calculated Physicochemical Properties

Heavy Atoms 90
Rings 6
Aromatic Rings
Rotatable Bonds 30
Van der Waals Molecular Volume 1279.24
Topological Polar Surface Area 349.60
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 24
logP 14.09
Molar Refractivity 337.96

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Created at
31st Dec 2021
Updated at
31st Dec 2021