Summary

IMPPAT Phytochemical identifier: IMPHY008208

Phytochemical name: [(1R,3R,4R,5R,6R,10S,12S,13S,16S,18S,21R)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate

Synonymous chemical names:
cimilactone a

External chemical identifiers:
CID:637017

---

Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)CC(=O)O[C@H]1C2)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C33H50O9/c1-16-11-24(36)41-19-12-30(5)21-8-7-20-29(3,4)22(42-28-27(38)26(37)18(35)14-39-28)9-10-32(20)15-33(21,32)13-23(40-17(2)34)31(30,6)25(16)19/h16,18-23,25-28,35,37-38H,7-15H2,1-6H3/t16-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,30+,31-,32-,33+/m1/s1

InChIKey:
RKTWPXXLEHCPIO-ZCADTKORSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@H]6CC[C@H]%11[C@][C@@]%15C)[C@H][C@H]C)CC=O)O[C@H]6C9))))))))C))))))C)C))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O

Functional groups:
CC(=O)OC, CO, CO[C@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1

Scaffold Graph/Node level:
OC1CCC2C(CC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1

Scaffold Graph level:
CC1CCC2C(C1)CC1C2CCC23CC24CCC(CC2CCCCC2)CC4CCC13

---

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: Cycloartane triterpenoids

NP-Likeness score: 3.228

---

Chemical structure download