Summary

IMPPAT Phytochemical identifier: IMPHY014525

Phytochemical name: 2-Acetoxybrevifoliol

Synonymous chemical names:
2-acetoxybrevifoliol

External chemical identifiers:
CID:100991413

---

Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)[C@@H](OC(=O)c3ccccc3)C[C@@H](C(=C)[C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)C)O

InChI:
InChI=1S/C33H42O11/c1-16-22(37)14-24(44-30(39)21-12-10-9-11-13-21)32(8)26(16)28(42-19(4)35)33(40)15-23(38)17(2)25(31(33,6)7)27(41-18(3)34)29(32)43-20(5)36/h9-13,22-24,26-29,37-38,40H,1,14-15H2,2-8H3/t22-,23-,24-,26-,27+,28-,29-,32+,33+/m0/s1

InChIKey:
ZDWLALGTXWZOEY-NVBNRKAUSA-N

DeepSMILES:
CC=O)O[C@H][C@H]OC=O)C)))[C@]C)[C@@H]OC=O)cccccc6))))))))C[C@@H]C=C)[C@H]6[C@@H][C@]CC%12=CC)[C@@H]O)C6))))C)C))O))OC=O)C))))))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC(OC(=O)c2ccccc2)C2CCC3=CCCC(C3)CC12

Scaffold Graph/Node level:
CC1CCC(OC(O)C2CCCCC2)C2CCC3CCCC(C3)CC12

Scaffold Graph level:
CC(CC1CCC(C)C2CC3CCCC(CCC12)C3)C1CCCCC1

---

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: Taxane diterpenoids

NP-Likeness score: 2.377

---

Chemical structure download