Summary

IMPPAT Phytochemical identifier: IMPHY006209

Phytochemical name: Pulcherralpin

Synonymous chemical names:
pulcherralpin

External chemical identifiers:
CID:6441173, ChEMBL:CHEMBL455618, ZINC:ZINC000044359930

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Chemical structure information

SMILES:
COC(=O)C[C@@H]1C(=O)C[C@H]2[C@H]([C@H]1C)[C@@H](O)[C@H]([C@@]1([C@]2(C)CCCC1(C)C)O)OC(=O)/C=C/c1ccccc1

InChI:
InChI=1S/C30H40O7/c1-18-20(16-24(33)36-5)22(31)17-21-25(18)26(34)27(30(35)28(2,3)14-9-15-29(21,30)4)37-23(32)13-12-19-10-7-6-8-11-19/h6-8,10-13,18,20-21,25-27,34-35H,9,14-17H2,1-5H3/b13-12+/t18-,20-,21-,25-,26+,27+,29+,30+/m0/s1

InChIKey:
QDVSQQYDMLUPGR-OFYFIDOVSA-N

DeepSMILES:
COC=O)C[C@@H]C=O)C[C@H][C@H][C@H]6C))[C@@H]O)[C@H][C@@][C@]6C)CCCC6C)C))))))O))OC=O)/C=C/cccccc6

Functional groups:
CC(C)=O, CO, COC(C)=O, c/C=C/C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2CC(OC(=O)C=Cc3ccccc3)C3CCCCC3C2C1

Scaffold Graph/Node level:
OC1CCC2CC(OC(O)CCC3CCCCC3)C3CCCCC3C2C1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CC2CCC(C)CC2C2CCCCC12

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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: Diterpenoids

NP Classifier Class: Cassane diterpenoids

NP-Likeness score: 2.17

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Chemical structure download