Summary

IMPPAT Phytochemical identifier: IMPHY010582

Phytochemical name: 6-Deacetylnimbinene

Synonymous chemical names:
6-desacetyl nimbinene, 6-desacetylnimbinene, nimbinene, 6-deacetyl

External chemical identifiers:
CID:102285347

---

Chemical structure information

SMILES:
COC(=O)C[C@H]1[C@@]2(C)[C@H](OC3C2=C(C)[C@@H](C3)c2cocc2)[C@@H](C2[C@]1(C)C(=O)CC=C2C)O

InChI:
InChI=1S/C26H32O6/c1-13-6-7-19(27)25(3)18(11-20(28)30-5)26(4)22-14(2)16(15-8-9-31-12-15)10-17(22)32-24(26)23(29)21(13)25/h6,8-9,12,16-18,21,23-24,29H,7,10-11H2,1-5H3/t16-,17?,18-,21?,23-,24-,25+,26-/m1/s1

InChIKey:
KUCNSNKUGFEHJF-KSQKNYLWSA-N

DeepSMILES:
COC=O)C[C@H][C@@]C)[C@H]OCC5=CC)[C@@H]C5)ccocc5))))))))))[C@@H]C[C@]6C)C=O)CC=C6C)))))))O

Functional groups:
CC(C)=C(C)C, CC(C)=O, CC=C(C)C, CO, COC, COC(C)=O, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CC2CC3OC4CC(c5ccoc5)C=C4C3CC12

Scaffold Graph/Node level:
OC1CCCC2CC3OC4CC(C5CCOC5)CC4C3CC12

Scaffold Graph level:
CC1CCCC2CC3CC4CC(C5CCCC5)CC4C3CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.781

---

Chemical structure download