Summary

IMPPAT Phytochemical identifier: IMPHY014226

Phytochemical name: (1R,2R,6R,7R,8S,11S,12R)-2,6,8,12-tetrahydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-14-one

Synonymous chemical names:
anhydrocinnzeylanol

External chemical identifiers:
CID:11783510, ZINC:ZINC000036434459

---

Chemical structure information

SMILES:
O=C1O[C@@]23[C@H](O)[C@@H](C)CC[C@@]3([C@@](C1)(C)[C@]1([C@]2(O)C(=C(C1)C(C)C)C)O)O

InChI:
InChI=1S/C20H30O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,15,22-25H,6-9H2,1-5H3/t11-,15+,16-,17-,18+,19+,20+/m0/s1

InChIKey:
JFDHTDLZWVKRQT-KGRJDOQESA-N

DeepSMILES:
O=CO[C@][C@H]O)[C@@H]C)CC[C@@]6[C@@]C%10)C)[C@][C@]9O)C=CC5)CC)C)))C)))O)))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CC=CC3C3(CCCCC23)O1

Scaffold Graph/Node level:
OC1CC2C3CCCC3C3(CCCCC23)O1

Scaffold Graph level:
CC1CC2C3CCCC3C3(CCCCC23)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP-Likeness score: 2.828

---

Chemical structure download