Summary

IMPPAT Phytochemical identifier: IMPHY008381

Phytochemical name: Nilgherron B

Synonymous chemical names:
nilgherron b

External chemical identifiers:
CID:101599983

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC[C@]2([C@@]3(C1(C)C)Oc1c4CC5=CCCC([C@@H]5C[C@H](c4cc(c1O[C@H]3C=C1C2=C(O)C(=O)C(=C1)C(O)(C)C)C(O)(C)C)O)(C)C)C

InChI:
InChI=1S/C42H54O9/c1-21(43)49-30-13-15-41(10)32-23(17-27(39(6,7)47)33(45)34(32)46)18-31-42(41,38(30,4)5)51-35-25-16-22-12-11-14-37(2,3)26(22)20-29(44)24(25)19-28(36(35)50-31)40(8,9)48/h12,17-19,26,29-31,44,46-48H,11,13-16,20H2,1-10H3/t26-,29-,30+,31+,41-,42-/m1/s1

InChIKey:
ZVJVFNSFORQHNU-SXRPZUBGSA-N

DeepSMILES:
CC=O)O[C@H]CC[C@][C@@]C6C)C))OccCC=CCCC[C@@H]6C[C@H]c%11ccc%15O[C@H]%19C=CC%23=CO)C=O)C=C6)CO)C)C)))))))))))CO)C)C)))))O))))C)C)))))))))))C

Functional groups:
CC(=O)OC, CC1=CC(=CC)C(C)=C(O)C1=O, CC=C(C)C, CO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC3Oc4ccc5c(c4OC34CCCCC4C2=C1)CC1=CCCCC1CC5

Scaffold Graph/Node level:
OC1CCC2CC3OC4CCC5CCC6CCCCC6CC5C4OC34CCCCC4C2C1

Scaffold Graph level:
CC1CCC2CC3CC4CCC5CCC6CCCCC6CC5C4CC34CCCCC4C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP-Likeness score: 2.224

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Chemical structure download