Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011045

Phytochemical name: Hosenkol A

Synonymous chemical names:
hosenkol-a, hosenkol a

External chemical identifiers:
CID:CID_21729342

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Chemical structure information

SMILES:
OC[C@@H]([C@@H]1CC[C@]2(CO1)CC[C@@]1([C@@H]([C@H]2O)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]([C@@]1(C)CO)O)C)C

InChI:
InChI=1S/C30H52O5/c1-19(16-31)21-8-13-30(18-35-21)15-14-28(4)20(25(30)34)6-7-23-26(2)11-10-24(33)27(3,17-32)22(26)9-12-29(23,28)5/h19-25,31-34H,6-18H2,1-5H3/t19-,20+,21-,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1

InChIKey:
JPGKBRDEEANKGY-SWMRXHLFSA-N

DeepSMILES:
OC[C@@H][C@@H]CC[C@]CO6))CC[C@@][C@@H][C@H]6O))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H][C@@]6C)CO)))O)))))))))))))C))))))))C

Functional groups:
CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCC4(CCCOC4)CC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCC4(CCCOC4)CC3CCC21

Scaffold Graph level:
C1CCC2(CC1)CCC1C(CCC3C4CCCCC4CCC13)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.938

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Chemical structure download