Summary

IMPPAT Phytochemical identifier: IMPHY006896

Phytochemical name: [(1R,2R,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15S,25R)-10,11-dihydroxy-9-(hydroxymethyl)-2,13,15-trimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-1

Synonymous chemical names:
pimelea factor p2

External chemical identifiers:
CID:44559301, ChEMBL:CHEMBL507954

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Chemical structure information

SMILES:
OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]1[C@@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C

InChI:
InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22+,23-,25-,26+,27+,28-,29+,30-,32+,33+,34-,35?,36+,37+/m0/s1

InChIKey:
IAPHKDDUYAWCMB-BLZWUUDBSA-N

DeepSMILES:
OC[C@]O[C@H]3[C@H][C@H]OCO[C@]6[C@H][C@@][C@@H]%12O))O)[C@@H]OC=O)cccccc6))))))))[C@H][C@@H]5[C@@H]C)CCCCCCC%16)))))))))C)))))[C@@H]C[C@@]8O7)C=C)C))))C

Functional groups:
C=C(C)C, CC1(OC)OCCO1, CO, C[C@]1(C)O[C@H]1C, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC2CCCCCCCCC34OC5CCC6(O3)C2C1CC1OC1C6C5O4)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CC2CCCCCCCCC34OC5CCC6(O3)C2C1CC1OC1C6C5O4)C1CCCCC1

Scaffold Graph level:
CC(CC1CC2CCCCCCCCC34CC5CCC6(C3)C2C1CC1CC1C6C5C4)C1CCCCC1

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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: Daphnane diterpenoids

NP-Likeness score: 2.729

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Chemical structure download