Summary

IMPPAT Phytochemical identifier: IMPHY008916

Phytochemical name: Arborside A

Synonymous chemical names:
arborside a

External chemical identifiers:
CID:182902, ZINC:ZINC000255235002

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H]([C@H]3OC(=O)c2ccccc2)OC(=O)c2ccccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C31H34O13/c1-15-20-21(18(29(38)39-2)14-40-30(20)44-31-24(35)23(34)22(33)19(13-32)41-31)26(43-28(37)17-11-7-4-8-12-17)25(15)42-27(36)16-9-5-3-6-10-16/h3-12,14-15,19-26,30-35H,13H2,1-2H3/t15-,19-,20-,21-,22-,23+,24-,25-,26+,30+,31+/m1/s1

InChIKey:
MLCOOYQKNSDMRD-HRNXZSIZSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)[C@H][C@H]5OC=O)cccccc6)))))))))OC=O)cccccc6))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2C(OC3CCCCO3)OC=CC2C1OC(=O)c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2C(OC3CCCCO3)OCCC2C1OC(O)C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2C(CC3CCCCC3)CCCC2C1CC(C)C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 1.544

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Chemical structure download